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

• ChemBase编号: 529656
• 分子式: C23H22FN5O2S
• 平均质量: 451.5164832
• 单一同位素质量: 451.14782419
• SMILES: c1(n(c2c(C(=O)NCCc3ncsc3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCc1cscn1)c1ccccc1F
• InChI: InChI=1S/C23H22FN5O2S/c1-3-29-21-18(23(31)25-9-8-15-12-32-13-26-15)10-16(27-14(2)30)11-20(21)28-22(29)17-6-4-5-7-19(17)24/h4-7,10-13H,3,8-9H2,1-2H3,(H,25,31)(H,27,30)
• InChIKey: JZJCHYFCUTUOIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0116966
• LogD (pH = 7.4): 3.0211158
• Log P: 3.0212374
• 摩尔折射率: 132.7681 cm^3
• 极化性: 46.95133 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -6.72
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6