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

• ChemBase编号: 784666
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C26H31FN4O3/c1-17-8-9-20(27)12-19(17)15-28-26(33)22-13-21(30-25(32)18-6-4-3-5-7-18)14-23-24(22)31(16-29-23)10-11-34-2/h8-9,12-14,16,18H,3-7,10-11,15H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: JTRJBPLNDBDSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.273013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.172641
• LogD (pH = 7.4): 4.2413573
• Log P: 4.24233
• 摩尔折射率: 130.8192 cm^3
• 极化性: 49.832325 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: 4.88
• LOG S: -6.9
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7