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

• ChemBase编号: 326302
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CC)C)OCc1cnccc1)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1cccnc1)C
• InChI: InChI=1S/C22H29N3O4/c1-4-16(2)14-24-9-7-18-21(22(27)28-3)19(12-20(26)25(18)11-10-24)29-15-17-6-5-8-23-13-17/h5-6,8,12-13,16H,4,7,9-11,14-15H2,1-3H3
• InChIKey: RSHDRCBQFAFJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbutyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methylbutyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methylbutyl)-7-oxo-9-(3-pyridinylmethoxy)-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): -0.9949595
• LogD (pH = 7.4): 0.83802205
• Log P: 1.7166497
• 摩尔折射率: 113.1407 cm^3
• 极化性: 42.991318 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: 2.74
• LOG S: -2.46
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6