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

• ChemBase ID: 330620
• Molecular Formular: C26H35N3O6
• Molecular Mass: 485.5726
• Monoisotopic Mass: 485.25258586
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccc(cc1)OC)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H35N3O6/c1-27(2)13-5-17-35-22-18-24(31)29-16-15-28(14-12-21(29)25(22)26(32)34-4)23(30)11-8-19-6-9-20(33-3)10-7-19/h6-7,9-10,18H,5,8,11-17H2,1-4H3
• InChIKey: GNPZQWMWQKXXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(dimethylamino)propoxy]-3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[3-(dimethylamino)propoxy]-3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[3-(dimethylamino)propoxy]-3-[3-(4-methoxyphenyl)propanoyl]-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): -2.423234
• LogD (pH = 7.4): -1.0974623
• Log P: 0.94771296
• Molar Refractivity: 135.2816 cm^3
• Polarizability: 51.32301 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.76
• LOG S: -2.72
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 8