(2E)-3-(4-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)prop-2-enamide

• ChemBase编号: 592502
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1ccc(cc1)OC)SCC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C20H26N4O3S/c1-24-18(22-23-20(24)28-14-17-4-3-13-27-17)11-12-21-19(25)10-7-15-5-8-16(26-2)9-6-15/h5-10,17H,3-4,11-14H2,1-2H3,(H,21,25)/b10-7+
• InChIKey: SQWNVIWYSFQDOS-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(4-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)prop-2-enamide
• 别名: (2E)-3-(4-methoxyphenyl)-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.180008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0458696
• LogD (pH = 7.4): 2.0459251
• Log P: 2.0459259
• 摩尔折射率: 113.6388 cm^3
• 极化性: 42.63835 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: 0.98
• LOG S: -5.89
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8