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

• ChemBase编号: 368299
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC1)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)CC1CC1
• InChI: InChI=1S/C22H27N3O4/c1-28-22(27)21-18-7-10-24(15-16-5-6-16)11-12-25(18)20(26)14-19(21)29-13-8-17-4-2-3-9-23-17/h2-4,9,14,16H,5-8,10-13,15H2,1H3
• InChIKey: XDVFKCKXAWOEBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3895154
• LogD (pH = 7.4): 0.5375037
• Log P: 1.1268398
• 摩尔折射率: 110.9147 cm^3
• 极化性: 42.196915 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.84
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7