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

• ChemBase编号: 344798
• 分子式: C20H27ClN4O2S
• 平均质量: 422.97198
• 单一同位素质量: 422.1543248
• SMILES: n1(c(nnc1CCNC(=O)C1CC(OCC1)(C)C)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN4O2S/c1-20(2)12-15(8-10-27-20)18(26)22-9-7-17-23-24-19(25(17)3)28-13-14-5-4-6-16(21)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: WCIDLIJAUWCVPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.294868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.028104
• LogD (pH = 7.4): 3.0281582
• Log P: 3.028159
• 摩尔折射率: 115.5758 cm^3
• 极化性: 44.00626 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -6.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7