1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 335500
• 分子式: C24H24FN5O3S
• 平均质量: 481.5424632
• 单一同位素质量: 481.15838887
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(c1csc(n1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN5O3S/c1-14(21-12-34-15(2)28-21)27-24(32)19-8-18(29-22(31)11-33-3)9-20-23(19)30(13-26-20)10-16-4-6-17(25)7-5-16/h4-9,12-14H,10-11H2,1-3H3,(H,27,32)(H,29,31)
• InChIKey: XJEWKDUFVKIZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5796137
• LogD (pH = 7.4): 2.6439216
• Log P: 2.6448271
• 摩尔折射率: 128.2191 cm^3
• 极化性: 48.760605 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.18
• LOG S: -6.51
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7