5-cyclohexaneamido-1-(2-methoxyethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 565378
• 分子式: C23H31N7O3S
• 平均质量: 485.60234
• 单一同位素质量: 485.22090889
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C23H31N7O3S/c1-29-15-26-28-23(29)34-11-8-24-22(32)18-12-17(27-21(31)16-6-4-3-5-7-16)13-19-20(18)30(14-25-19)9-10-33-2/h12-16H,3-11H2,1-2H3,(H,24,32)(H,27,31)
• InChIKey: AJQGYGGHJUQNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.275146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7906708
• LogD (pH = 7.4): 1.8600087
• Log P: 1.8609905
• 摩尔折射率: 135.5411 cm^3
• 极化性: 51.046547 Å^3
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.68
• LOG S: -6.64
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 9