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

• ChemBase编号: 585451
• 分子式: C25H28F2N4O3
• 平均质量: 470.5116264
• 单一同位素质量: 470.21294722
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1cc(cc(c1)F)F
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H28F2N4O3/c1-34-8-7-31-15-29-22-13-20(30-24(32)17-5-3-2-4-6-17)12-21(23(22)31)25(33)28-14-16-9-18(26)11-19(27)10-16/h9-13,15,17H,2-8,14H2,1H3,(H,28,33)(H,30,32)
• InChIKey: XACKWHKOYHVJQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.270563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8019202
• LogD (pH = 7.4): 3.8706381
• Log P: 3.8716104
• 摩尔折射率: 125.9944 cm^3
• 极化性: 47.767925 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: 4.57
• LOG S: -7.0
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7