2-(dimethylamino)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 322780
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)c(ccc3)C)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)Cc1[nH]c2c(n1)cccc2C
• InChI: InChI=1S/C22H26N4O/c1-15-8-7-11-18-20(15)24-19(23-18)14-26(4)21(27)22(25(2)3)12-16-9-5-6-10-17(16)13-22/h5-11H,12-14H2,1-4H3,(H,23,24)
• InChIKey: JQCRGVXBARBJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.853985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6113112
• LogD (pH = 7.4): 2.6847706
• Log P: 3.2468185
• 摩尔折射率: 107.9668 cm^3
• 极化性: 42.77633 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.13
• LOG S: -3.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3