5-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 363158
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H31FN4O3/c1-30(16-18-8-10-20(27)11-9-18)26(33)22-14-21(29-25(32)19-6-4-3-5-7-19)15-23-24(22)31(17-28-23)12-13-34-2/h8-11,14-15,17,19H,3-7,12-13,16H2,1-2H3,(H,29,32)
• InChIKey: KWZKNWKOAAWOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-N-(4-fluorobenzyl)-1-(2-methoxyethyl)-N-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.885282
• LogD (pH = 7.4): 3.951649
• Log P: 3.9525845
• 摩尔折射率: 130.6747 cm^3
• 极化性: 49.90836 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.25
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7