N-{3-[methyl(phenyl)amino]propyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 327056
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(=O)NC(C(=O)NCCCN(c2ccccc2)C)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C20H23N3O2/c1-23(16-9-3-2-4-10-16)13-7-12-21-20(25)18-14-15-8-5-6-11-17(15)19(24)22-18/h2-6,8-11,18H,7,12-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: UINCTZAKNDDZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[methyl(phenyl)amino]propyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{3-[methyl(phenyl)amino]propyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-{3-[methyl(phenyl)amino]propyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.705322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8956898
• LogD (pH = 7.4): 2.1591995
• Log P: 2.1638482
• 摩尔折射率: 99.2745 cm^3
• 极化性: 37.262012 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6