1-(2-hydroxyethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 328881
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(Cc1cscc1)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C17H19N3O2S/c1-12(8-13-4-7-23-10-13)19-17(22)14-2-3-16-15(9-14)18-11-20(16)5-6-21/h2-4,7,9-12,21H,5-6,8H2,1H3,(H,19,22)
• InChIKey: RYAOBSAYALBIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.05

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.671069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0109227
• LogD (pH = 7.4): 2.0766208
• Log P: 2.0775456
• 摩尔折射率: 91.0248 cm^3
• 极化性: 35.466034 Å^3
• 极化表面积: 67.15 Å^2