N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 388999
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-24-13-15-7-3-2-6-14(15)12-18(24)20(25)21-11-10-19-22-16-8-4-5-9-17(16)23-19/h2-9,18H,10-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: QSNOPGAUSMAAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6230971
• LogD (pH = 7.4): 2.2073615
• Log P: 2.3821146
• 摩尔折射率: 98.0086 cm^3
• 极化性: 39.164005 Å^3
• 极化表面积: 61.02 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: 2.21
• LOG S: -3.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4