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

• ChemBase编号: 556413
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C1(C(=O)NCc2n(ccn2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nccn1C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-26-13-12-24-21(26)16-25-22(28)23(14-19-10-6-7-11-20(19)15-23)27(2)17-18-8-4-3-5-9-18/h3-13H,14-17H2,1-2H3,(H,25,28)
• InChIKey: FHUFKCZOTCXPIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.212499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10714785
• LogD (pH = 7.4): 2.2006652
• Log P: 3.053142
• 摩尔折射率: 111.5825 cm^3
• 极化性: 42.996716 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6