2-{2-[(4-methylphenyl)carbamoyl]acetyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 478483
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)CC(=O)Nc2ccc(cc2)C)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: O=C(CC(=O)N1Cc2ccccc2CC1C(=O)N)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-6-8-16(9-7-13)22-18(24)11-19(25)23-12-15-5-3-2-4-14(15)10-17(23)20(21)26/h2-9,17H,10-12H2,1H3,(H2,21,26)(H,22,24)
• InChIKey: YXXOJDOOSWDCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methylphenyl)carbamoyl]acetyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{2-[(4-methylphenyl)carbamoyl]acetyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{3-[(4-methylphenyl)amino]-3-oxopropanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.113354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9043741
• LogD (pH = 7.4): 1.9043733
• Log P: 1.9043741
• 摩尔折射率: 99.4962 cm^3
• 极化性: 37.462353 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.4
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4