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

• ChemBase编号: 352718
• 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)CCC(C)C)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)CCC(C)C
• InChI: InChI=1S/C22H29N3O4/c1-16(2)6-10-24-11-7-18-21(22(27)28-3)19(14-20(26)25(18)13-12-24)29-15-17-4-8-23-9-5-17/h4-5,8-9,14,16H,6-7,10-13,15H2,1-3H3
• InChIKey: SEUORJDNAPVGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-methylbutyl)-7-oxo-9-(4-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): -1.0235745
• LogD (pH = 7.4): 0.8510732
• Log P: 1.638696
• 摩尔折射率: 113.2177 cm^3
• 极化性: 42.990993 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: 2.6
• LOG S: -2.57
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6