7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 317414
• 分子式: C26H32FN5O3
• 平均质量: 481.5623832
• 单一同位素质量: 481.24891813
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC(N1CCOCC1)(C)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)NCC(N1CCOCC1)(C)C)c1ccccc1F
• InChI: InChI=1S/C26H32FN5O3/c1-5-32-23-21(29-17(2)33)14-18(15-22(23)30-24(32)19-8-6-7-9-20(19)27)25(34)28-16-26(3,4)31-10-12-35-13-11-31/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,28,34)(H,29,33)
• InChIKey: FSIFTNWBSPFTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.452638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7862414
• LogD (pH = 7.4): 2.7674005
• Log P: 2.8167827
• 摩尔折射率: 144.9205 cm^3
• 极化性: 52.11001 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 4.37
• LOG S: -5.12
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6