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

• ChemBase编号: 784703
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C25H33N5O3S/c1-16-14-34-24(27-16)17(2)29(3)25(32)20-12-19(28-23(31)18-8-6-5-7-9-18)13-21-22(20)30(15-26-21)10-11-33-4/h12-15,17-18H,5-11H2,1-4H3,(H,28,31)
• InChIKey: YGBBKAPSAUDJJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1752014
• LogD (pH = 7.4): 3.241049
• Log P: 3.2419763
• 摩尔折射率: 134.0791 cm^3
• 极化性: 51.638977 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.01
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7