2-(hydroxymethyl)-N-{2-[methyl(phenyl)amino]propyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 501249
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c([nH]c2c1cc(C(=O)NCC(N(c1ccccc1)C)C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCC(N(c1ccccc1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(23(2)15-6-4-3-5-7-15)11-20-19(25)14-8-9-16-17(10-14)22-18(12-24)21-16/h3-10,13,24H,11-12H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: CFAYRXRTBKFGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-{2-[methyl(phenyl)amino]propyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-{2-[methyl(phenyl)amino]propyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-{2-[methyl(phenyl)amino]propyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.704445
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9103945
• LogD (pH = 7.4): 1.9650576
• Log P: 1.9659768
• 摩尔折射率: 98.0229 cm^3
• 极化性: 38.040886 Å^3
• 极化表面积: 81.25 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: 3
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.18
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6