N-[1-ethyl-2-(2-fluorophenyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 492054
• 分子式: C25H23FN4O2S
• 平均质量: 462.5391232
• 单一同位素质量: 462.15257522
• SMILES: c1(n(c2c(C(=O)N3Cc4c(scc4)CC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N1CCc2c(C1)ccs2)c1ccccc1F
• InChI: InChI=1S/C25H23FN4O2S/c1-3-30-23-19(25(32)29-10-8-22-16(14-29)9-11-33-22)12-17(27-15(2)31)13-21(23)28-24(30)18-6-4-5-7-20(18)26/h4-7,9,11-13H,3,8,10,14H2,1-2H3,(H,27,31)
• InChIKey: KKVITIJMXZKQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-ethyl-2-(2-fluorophenyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: N-[1-ethyl-2-(2-fluorophenyl)-7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-5-yl]acetamide
• 别名: N-[7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.590926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.211623
• LogD (pH = 7.4): 4.220294
• Log P: 4.220406
• 摩尔折射率: 138.5891 cm^3
• 极化性: 48.926414 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3