2-[benzyl(methyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 817342
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCc1c[nH]cn1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-27(16-18-7-3-2-4-8-18)23(13-19-9-5-6-10-20(19)14-23)22(28)25-12-11-21-15-24-17-26-21/h2-10,15,17H,11-14,16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: MLUQHVRSKDRCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.099899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32319218
• LogD (pH = 7.4): 2.1877177
• Log P: 3.074784
• 摩尔折射率: 111.536 cm^3
• 极化性: 43.08015 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7