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

• ChemBase编号: 667477
• 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(c1ccccc1)OC)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C26H27N3O6/c1-33-24(19-6-4-3-5-7-19)25(31)28-13-10-20-23(26(32)34-2)21(16-22(30)29(20)15-14-28)35-17-18-8-11-27-12-9-18/h3-9,11-12,16,24H,10,13-15,17H2,1-2H3
• InChIKey: SYCWGCBCVYOXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxy-2-phenylacetyl)-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-methoxy-2-phenylacetyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[methoxy(phenyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9127072
• LogD (pH = 7.4): 1.0154517
• Log P: 1.01698
• 摩尔折射率: 129.878 cm^3
• 极化性: 49.30044 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: 2.76
• LOG S: -3.62
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 6