2-(hydroxymethyl)-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 864770
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: n1c([nH]c2c1cc(C(=O)NCC(c1sccc1)OC)cc2)CO
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C16H17N3O3S/c1-22-13(14-3-2-6-23-14)8-17-16(21)10-4-5-11-12(7-10)19-15(9-20)18-11/h2-7,13,20H,8-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: ONLLQWDYBLLZFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.703792
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.277869
• LogD (pH = 7.4): 1.2894416
• Log P: 1.2897831
• 摩尔折射率: 87.3027 cm^3
• 极化性: 34.41102 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 0.95
• LOG S: -2.43
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6