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

• ChemBase编号: 367696
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(Oc1ccccc1)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C26H27N3O6/c1-18(35-20-9-4-3-5-10-20)25(31)28-13-11-21-24(26(32)33-2)22(16-23(30)29(21)15-14-28)34-17-19-8-6-7-12-27-19/h3-10,12,16,18H,11,13-15,17H2,1-2H3
• InChIKey: OAODYVFFKIBVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(2-phenoxypropanoyl)-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-(2-phenoxypropanoyl)-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(2-phenoxypropanoyl)-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

• Acid pKa: 17.2768
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4139376
• LogD (pH = 7.4): 1.4217118
• Log P: 1.4218118
• 摩尔折射率: 129.0005 cm^3
• 极化性: 49.292763 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.75
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 7