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

• ChemBase编号: 525822
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C25H29FN4O3/c1-33-11-10-30-16-28-22-14-20(29-24(31)18-7-3-2-4-8-18)13-21(23(22)30)25(32)27-15-17-6-5-9-19(26)12-17/h5-6,9,12-14,16,18H,2-4,7-8,10-11,15H2,1H3,(H,27,32)(H,29,31)
• InChIKey: MKQLDGKBZWFKOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.272487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.659218
• LogD (pH = 7.4): 3.727936
• Log P: 3.7289085
• 摩尔折射率: 125.778 cm^3
• 极化性: 48.06987 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: 4.43
• LOG S: -6.64
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7