N-methyl-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 582056
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1c([nH]c2c1cc(CC(=O)N(Cc1cscc1)C)cc2)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H17N3OS/c1-11-17-14-4-3-12(7-15(14)18-11)8-16(20)19(2)9-13-5-6-21-10-13/h3-7,10H,8-9H2,1-2H3,(H,17,18)
• InChIKey: WKVSYQRYDDMBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-(2-methyl-1H-benzimidazol-5-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.677128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4091461
• LogD (pH = 7.4): 2.1353614
• Log P: 2.1656415
• 摩尔折射率: 84.0508 cm^3
• 极化性: 33.216652 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.93
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4