N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 567720
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1sc(cc1)C)CCN(C)C)c2
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)ncn2C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H24N4OS/c1-14-5-7-16(25-14)12-23(10-9-21(2)3)19(24)15-6-8-18-17(11-15)20-13-22(18)4/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: FCCDZFGMOOYFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1589109
• LogD (pH = 7.4): 1.9836571
• Log P: 3.0830324
• 摩尔折射率: 103.3149 cm^3
• 极化性: 39.979046 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6