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

• ChemBase编号: 680833
• 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)NCc1c(c(F)ccc1)F
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C25H28F2N4O3/c1-34-11-10-31-15-29-21-13-18(30-24(32)16-6-3-2-4-7-16)12-19(23(21)31)25(33)28-14-17-8-5-9-20(26)22(17)27/h5,8-9,12-13,15-16H,2-4,6-7,10-11,14H2,1H3,(H,28,33)(H,30,32)
• InChIKey: IQXPJJNMJKLRLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8019307
• LogD (pH = 7.4): 3.8706381
• Log P: 3.8716104
• 摩尔折射率: 125.9944 cm^3
• 极化性: 47.76568 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: 4.5
• LOG S: -7.57
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7