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

• ChemBase编号: 397935
• 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)CCc1ccccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C26H27N3O5/c1-33-26(32)25-21-12-14-28(23(30)11-10-19-7-3-2-4-8-19)15-16-29(21)24(31)17-22(25)34-18-20-9-5-6-13-27-20/h2-9,13,17H,10-12,14-16,18H2,1H3
• InChIKey: ZGQHMXJBVGGAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(3-phenylpropanoyl)-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(3-phenylpropanoyl)-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(3-phenylpropanoyl)-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): 1.6071781
• LogD (pH = 7.4): 1.6149524
• Log P: 1.6150526
• 摩尔折射率: 127.8674 cm^3
• 极化性: 48.59397 Å^3
• 极化表面积: 89.04 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: 1.67
• LOG S: -4.61
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7