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

• ChemBase编号: 567836
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C26H31FN4O3/c1-17(18-8-10-20(27)11-9-18)29-26(33)22-14-21(30-25(32)19-6-4-3-5-7-19)15-23-24(22)31(16-28-23)12-13-34-2/h8-11,14-17,19H,3-7,12-13H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: YSRFDKKYRDULLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.076153
• LogD (pH = 7.4): 4.1445165
• Log P: 4.1454835
• 摩尔折射率: 130.1968 cm^3
• 极化性: 49.908062 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 4.74
• LOG S: -6.96
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7