5-acetyl-3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 590526
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H22N2O4/c1-12-17(13(2)23)11-18(19(24)21-12)20(25)22-8-6-14-4-5-16(26-3)10-15(14)7-9-22/h4-5,10-11H,6-9H2,1-3H3,(H,21,24)
• InChIKey: FTSRVIULMDNVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.188943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1066101
• LogD (pH = 7.4): 1.1059932
• Log P: 1.1066182
• 摩尔折射率: 100.245 cm^3
• 极化性: 37.345234 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.6
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 3