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

• ChemBase编号: 711701
• 分子式: C23H22FN5O2S
• 平均质量: 451.5164832
• 单一同位素质量: 451.14782419
• SMILES: n1(c2c(nc1)cc(C(=O)NC(Cc1scnc1)C)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)NC(Cc1scnc1)C
• InChI: InChI=1S/C23H22FN5O2S/c1-14(7-19-10-25-13-32-19)27-23(31)17-8-20-22(21(9-17)28-15(2)30)29(12-26-20)11-16-3-5-18(24)6-4-16/h3-6,8-10,12-14H,7,11H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: LDZXUURELIYTPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8006282
• LogD (pH = 7.4): 2.8821437
• Log P: 2.8833234
• 摩尔折射率: 122.4216 cm^3
• 极化性: 46.28832 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: 3.16
• LOG S: -6.49
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7