methyl 3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 361268
• Molecular Formular: C27H29N3O6
• Molecular Mass: 491.53566
• Monoisotopic Mass: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccc(cc1)OC)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H29N3O6/c1-34-21-8-5-19(6-9-21)7-10-24(31)29-13-11-22-26(27(33)35-2)23(16-25(32)30(22)15-14-29)36-18-20-4-3-12-28-17-20/h3-6,8-9,12,16-17H,7,10-11,13-15,18H2,1-2H3
• InChIKey: QOCIPHVTUHQFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-9-(3-pyridinylmethoxy)-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): 1.3161715
• LogD (pH = 7.4): 1.3750901
• Log P: 1.3759093
• Molar Refractivity: 134.8528 cm^3
• Polarizability: 51.125378 Å^3
• Polar Surface Area: 98.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.58
• LOG S: -3.96
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 7