methyl 3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 566242
• Molecular Formular: C24H33N3O6
• Molecular Mass: 459.53532
• Monoisotopic Mass: 459.23693579
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CO)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)CO
• InChI: InChI=1S/C24H33N3O6/c1-31-24(30)23-20-7-10-26(16-18-5-6-19(17-28)33-18)11-12-27(20)22(29)15-21(23)32-14-13-25-8-3-2-4-9-25/h5-6,15,28H,2-4,7-14,16-17H2,1H3
• InChIKey: NHRKMXYZYZYNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-{[5-(hydroxymethyl)-2-furyl]methyl}-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726016
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.418339
• LogD (pH = 7.4): -1.3058834
• Log P: 0.3273589
• Molar Refractivity: 126.1978 cm^3
• Polarizability: 47.734447 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.71
• LOG S: -1.79
• Polar Surface Area: 97.38 Å^2
• Rotatable Bonds: 8