2-(hydroxymethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 778676
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H21N3O3/c1-26(23(28)17-9-12-20-21(13-17)25-22(15-27)24-20)14-16-7-10-19(11-8-16)29-18-5-3-2-4-6-18/h2-13,27H,14-15H2,1H3,(H,24,25)
• InChIKey: HIMINQUCYQFAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-methyl-N-(4-phenoxybenzyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.693153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0765736
• LogD (pH = 7.4): 3.0877326
• Log P: 3.0880735
• 摩尔折射率: 110.8366 cm^3
• 极化性: 43.54715 Å^3
• 极化表面积: 78.45 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: 2.65
• LOG S: -4.29
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6