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

• ChemBase编号: 365488
• 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)C(c1ccccc1)C)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C26H27N3O5/c1-18(20-6-4-3-5-7-20)25(31)28-13-10-21-24(26(32)33-2)22(16-23(30)29(21)15-14-28)34-17-19-8-11-27-12-9-19/h3-9,11-12,16,18H,10,13-15,17H2,1-2H3
• InChIKey: YLQKHIPMRKSKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(2-phenylpropanoyl)-9-(pyridin-4-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-phenylpropanoyl)-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(2-phenylpropanoyl)-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): 1.5277253
• LogD (pH = 7.4): 1.6304699
• Log P: 1.6319983
• 摩尔折射率: 128.3631 cm^3
• 极化性: 48.590908 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: 3.29
• LOG S: -4.05
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6