7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 488401
• 分子式: C23H21FN4O2S
• 平均质量: 436.5018432
• 单一同位素质量: 436.13692515
• SMILES: n1(c2c(nc1)cc(C(=O)N(Cc1cscc1)C)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C23H21FN4O2S/c1-15(29)26-21-10-18(23(30)27(2)11-17-7-8-31-13-17)9-20-22(21)28(14-25-20)12-16-3-5-19(24)6-4-16/h3-10,13-14H,11-12H2,1-2H3,(H,26,29)
• InChIKey: VUODCYRQWSTQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-(4-fluorobenzyl)-N-methyl-N-(3-thienylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3109226
• LogD (pH = 7.4): 3.3898351
• Log P: 3.390973
• 摩尔折射率: 120.1474 cm^3
• 极化性: 45.304935 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.76
• LOG S: -6.34
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6