N-[2-(dimethylamino)-1-phenylethyl]-2-(hydroxymethyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 583531
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N(C(c1ccccc1)CN(C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-23(2)12-18(14-7-5-4-6-8-14)24(3)20(26)15-9-10-16-17(11-15)22-19(13-25)21-16/h4-11,18,25H,12-13H2,1-3H3,(H,21,22)
• InChIKey: LYPAOPDISMBYHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91799754
• LogD (pH = 7.4): 0.8657209
• Log P: 1.6661978
• 摩尔折射率: 102.2851 cm^3
• 极化性: 40.273182 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.78
• LOG S: -2.44
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6