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

• ChemBase编号: 316272
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc(ccc1)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C26H27N3O5/c1-18-6-5-7-19(14-18)15-23(30)28-11-9-21-25(26(32)33-2)22(16-24(31)29(21)13-12-28)34-17-20-8-3-4-10-27-20/h3-8,10,14,16H,9,11-13,15,17H2,1-2H3
• InChIKey: YALBJMTVHIZYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(3-methylphenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(3-methylphenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-methylphenyl)acetyl]-7-oxo-9-(2-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): 1.676031
• LogD (pH = 7.4): 1.6838051
• Log P: 1.6839052
• 摩尔折射率: 128.3076 cm^3
• 极化性: 48.516834 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6