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

• ChemBase编号: 630217
• 分子式: C24H23FN4O3
• 平均质量: 434.4628232
• 单一同位素质量: 434.17541884
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1occc1)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)N(Cc1ccco1)C)c1ccccc1F
• InChI: InChI=1S/C24H23FN4O3/c1-4-29-22-20(26-15(2)30)12-16(24(31)28(3)14-17-8-7-11-32-17)13-21(22)27-23(29)18-9-5-6-10-19(18)25/h5-13H,4,14H2,1-3H3,(H,26,30)
• InChIKey: JDXXUVFPHAAISO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3177025
• LogD (pH = 7.4): 3.3277495
• Log P: 3.3278828
• 摩尔折射率: 130.6701 cm^3
• 极化性: 46.028473 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.06
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5