methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 486189
• Molecular Formular: C26H28N2O7
• Molecular Mass: 480.50972
• Monoisotopic Mass: 480.18965125
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=C(OCCO1)C)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C26H28N2O7/c1-16-24(34-12-11-33-16)25(30)27-8-7-20-23(26(31)32-2)21(15-22(29)28(20)10-9-27)35-19-13-17-5-3-4-6-18(17)14-19/h3-6,15,19H,7-14H2,1-2H3
• InChIKey: JIVNFYAPPPEGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.63435304
• LogD (pH = 7.4): 0.6343534
• Log P: 0.6343534
• Molar Refractivity: 130.9037 cm^3
• Polarizability: 48.693035 Å^3
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.85
• LOG S: -4.26
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 4