methyl 9-(cyclopentyloxy)-3-[4-(4-methoxyphenyl)butan-2-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 683614
• Molecular Formular: C27H36N2O5
• Molecular Mass: 468.58514
• Monoisotopic Mass: 468.26242226
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C(CCc1ccc(cc1)OC)C)OC1CCCC1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCC(N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC1CCCC1)C
• InChI: InChI=1S/C27H36N2O5/c1-19(8-9-20-10-12-21(32-2)13-11-20)28-15-14-23-26(27(31)33-3)24(34-22-6-4-5-7-22)18-25(30)29(23)17-16-28/h10-13,18-19,22H,4-9,14-17H2,1-3H3
• InChIKey: OBWYOAZTIYWYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-3-[4-(4-methoxyphenyl)butan-2-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-3-[4-(4-methoxyphenyl)butan-2-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-3-[3-(4-methoxyphenyl)-1-methylpropyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9525758
• LogD (pH = 7.4): 2.7267094
• Log P: 3.5922856
• Molar Refractivity: 133.6036 cm^3
• Polarizability: 51.12763 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.52
• LOG S: -3.32
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7