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

• ChemBase编号: 323735
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(n(c2c(C(=O)NC3CCCC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NC1CCCC1)c1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-3-28-21-18(23(30)26-15-8-4-5-9-15)12-16(25-14(2)29)13-20(21)27-22(28)17-10-6-7-11-19(17)24/h6-7,10-13,15H,3-5,8-9H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: AACKTTKTWCRJJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.6741889
• 摩尔折射率: 125.1831 cm^3
• 极化性: 44.363888 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
• Acid pKa: 13.559312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6649914
• LogD (pH = 7.4): 3.6740713

Provided by Chembridge

• Log P: 4.74
• LOG S: -6.59
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2