N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 499822
• 分子式: C26H38N4O3S
• 平均质量: 486.66992
• 单一同位素质量: 486.2664621
• SMILES: n1(c(nnc1CCNC(=O)C1CC(OCC1)(C)C)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C2CCOC(C2)(C)C)nnc1SCC1CCCCC1
• InChI: InChI=1S/C26H38N4O3S/c1-26(2)17-20(14-16-33-26)24(31)27-15-13-23-28-29-25(34-18-19-7-5-4-6-8-19)30(23)21-9-11-22(32-3)12-10-21/h9-12,19-20H,4-8,13-18H2,1-3H3,(H,27,31)
• InChIKey: BAXTVHKTMHKLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.281795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3141837
• LogD (pH = 7.4): 4.3142114
• Log P: 4.3142114
• 摩尔折射率: 148.4635 cm^3
• 极化性: 53.8688 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.99
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8