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

• ChemBase编号: 330693
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C
• InChI: InChI=1S/C17H24N2O4/c1-18-8-7-13-16(17(21)22-2)14(23-12-5-3-4-6-12)11-15(20)19(13)10-9-18/h11-12H,3-10H2,1-2H3
• InChIKey: XITVRDNKUHMTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 0.68172336
• Log P: 0.875679
• 摩尔折射率: 88.753 cm^3
• 极化性: 33.590233 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77855176

Provided by Chembridge

• Log P: 1.81
• LOG S: -0.64
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0