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

• ChemBase编号: 371148
• 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)Cc1c(C)cccc1)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C26H27N3O5/c1-18-5-3-4-6-20(18)15-23(30)28-12-9-21-25(26(32)33-2)22(16-24(31)29(21)14-13-28)34-17-19-7-10-27-11-8-19/h3-8,10-11,16H,9,12-15,17H2,1-2H3
• InChIKey: HKJPNSOTXSUMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-methylphenyl)acetyl]-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-[2-(2-methylphenyl)acetyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methylphenyl)acetyl]-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): 1.4981605
• LogD (pH = 7.4): 1.6009051
• Log P: 1.6024333
• 摩尔折射率: 128.8298 cm^3
• 极化性: 48.515568 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: 3.43
• LOG S: -4.35
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6