5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 328437
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(n(c2c(C(=O)NC(C)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NC(C)C)c1ccccc1F
• InChI: InChI=1S/C21H23FN4O2/c1-5-26-19-16(21(28)23-12(2)3)10-14(24-13(4)27)11-18(19)25-20(26)15-8-6-7-9-17(15)22/h6-12H,5H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: PGCKHDFDAFNNEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0836642
• LogD (pH = 7.4): 3.0927525
• Log P: 3.09287
• 摩尔折射率: 117.9373 cm^3
• 极化性: 41.409428 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.72
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3