methyl 3-(2-methoxybenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 342602
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(OC)cccc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1OC
• InChI: InChI=1S/C26H33N3O6/c1-33-21-9-5-4-8-19(21)25(31)28-13-10-20-24(26(32)34-2)22(18-23(30)29(20)15-14-28)35-17-16-27-11-6-3-7-12-27/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3
• InChIKey: CKMJOEOCDRIDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxybenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methoxybenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methoxybenzoyl)-7-oxo-9-[2-(1-piperidinyl)ethoxy]-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): -1.795224
• LogD (pH = 7.4): -0.13222136
• Log P: 1.3133852
• 摩尔折射率: 133.9058 cm^3
• 极化性: 50.39265 Å^3
• 极化表面积: 88.62 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: 2.55
• LOG S: -3.13
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6