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

• ChemBase编号: 537403
• 分子式: C22H29ClN4O3S
• 平均质量: 465.00866
• 单一同位素质量: 464.16488949
• SMILES: n1(c(nnc1CCNC(=O)C1CC(OCC1)(C)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C2CCOC(C2)(C)C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C22H29ClN4O3S/c1-15(23)14-31-21-26-25-19(27(21)17-5-7-18(29-4)8-6-17)9-11-24-20(28)16-10-12-30-22(2,3)13-16/h5-8,16H,1,9-14H2,2-4H3,(H,24,28)
• InChIKey: WOABUSZCZRTTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)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: 14.818131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0120075
• LogD (pH = 7.4): 3.0120335
• Log P: 3.0120337
• 摩尔折射率: 136.7514 cm^3
• 极化性: 48.835243 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: 1.89
• LOG S: -6.14
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8