5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 381818
• 分子式: C23H22FN5O3
• 平均质量: 435.4508832
• 单一同位素质量: 435.17066781
• SMILES: c1(n(c2c(C(=O)N(Cc3oncc3)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N(Cc1ccno1)C)c1ccccc1F
• InChI: InChI=1S/C23H22FN5O3/c1-4-29-21-18(23(31)28(3)13-16-9-10-25-32-16)11-15(26-14(2)30)12-20(21)27-22(29)17-7-5-6-8-19(17)24/h5-12H,4,13H2,1-3H3,(H,26,30)
• InChIKey: RQZJVZDIVFIPRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.543367
• LogD (pH = 7.4): 2.5520701
• Log P: 2.5521827
• 摩尔折射率: 129.5987 cm^3
• 极化性: 45.162025 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5