7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 536966
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1cc(OC)ccc1)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cc(NC(=O)C)c2c(c1)nc(n2CC)c1ccccc1F)C
• InChI: InChI=1S/C27H27FN4O3/c1-5-32-25-23(29-17(2)33)14-19(15-24(25)30-26(32)21-11-6-7-12-22(21)28)27(34)31(3)16-18-9-8-10-20(13-18)35-4/h6-15H,5,16H2,1-4H3,(H,29,33)
• InChIKey: MXGKJOCVCKNOIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.099753
• LogD (pH = 7.4): 4.109831
• Log P: 4.109965
• 摩尔折射率: 144.7424 cm^3
• 极化性: 51.67554 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 4.89
• LOG S: -6.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5