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

• ChemBase编号: 411984
• 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)Cc1cc(ccc1)C)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C26H33N3O6/c1-19-4-3-5-20(16-19)17-23(30)28-7-6-21-25(26(32)33-2)22(18-24(31)29(21)9-8-28)35-15-12-27-10-13-34-14-11-27/h3-5,16,18H,6-15,17H2,1-2H3
• InChIKey: UWUVNVZFJXYVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(3-methylphenyl)acetyl]-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(3-methylphenyl)acetyl]-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-methylphenyl)acetyl]-9-[2-(4-morpholinyl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 3.33
• LOG S: -2.24
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 133.4677 cm^3
• 极化性: 50.5423 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27671096
• LogD (pH = 7.4): 0.8255736
• Log P: 0.89577675