N-(cyclopropylmethyl)-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 661339
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c([nH]c2c1cc(C(=O)N(CC1CC1)CCOC)cc2)CO
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)nc([nH]2)CO)CC1CC1
• InChI: InChI=1S/C16H21N3O3/c1-22-7-6-19(9-11-2-3-11)16(21)12-4-5-13-14(8-12)18-15(10-20)17-13/h4-5,8,11,20H,2-3,6-7,9-10H2,1H3,(H,17,18)
• InChIKey: HRQWVNPUQIBTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(cyclopropylmethyl)-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.692576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5854356
• LogD (pH = 7.4): 0.59657407
• Log P: 0.5969149
• 摩尔折射率: 82.9687 cm^3
• 极化性: 32.792213 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.54
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7