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

• ChemBase编号: 462051
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C26H32N4O3S/c1-26(2)17-20(12-14-33-26)24(31)27-18-23-28-29-25(34-15-13-19-8-5-4-6-9-19)30(23)21-10-7-11-22(16-21)32-3/h4-11,16,20H,12-15,17-18H2,1-3H3,(H,27,31)
• InChIKey: JTYDHXGHOXDYBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.976035
• LogD (pH = 7.4): 3.9760492
• Log P: 3.97605
• 摩尔折射率: 147.3867 cm^3
• 极化性: 53.06832 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: 2.77
• LOG S: -6.72
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8