N-(1-hydroxybutan-2-yl)-2-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 451022
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C(=O)(N(Cc1cscc1)C(CO)CC)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1cscc1)CO
• InChI: InChI=1S/C18H21N3O2S/c1-3-15(10-22)21(9-13-6-7-24-11-13)18(23)14-4-5-16-17(8-14)20-12(2)19-16/h4-8,11,15,22H,3,9-10H2,1-2H3,(H,19,20)
• InChIKey: DKQIBJVJIFWXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-methyl-N-(3-thienylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.198169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1557186
• LogD (pH = 7.4): 2.4294
• Log P: 2.4344716
• 摩尔折射率: 95.2345 cm^3
• 极化性: 37.306156 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.06
• LOG S: -4.32
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6