N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 625521
• 分子式: C20H22ClN5O3S
• 平均质量: 447.93838
• 单一同位素质量: 447.11318827
• SMILES: n1(c(nnc1CNC(=O)Cc1c(onc1C)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)Cc2c(C)noc2C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C20H22ClN5O3S/c1-12(21)11-30-20-24-23-18(26(20)15-5-7-16(28-4)8-6-15)10-22-19(27)9-17-13(2)25-29-14(17)3/h5-8H,1,9-11H2,2-4H3,(H,22,27)
• InChIKey: YTHPQQTXRQYUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.26377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1866188
• LogD (pH = 7.4): 2.186674
• Log P: 2.1866803
• 摩尔折射率: 130.1494 cm^3
• 极化性: 45.11505 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.89
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8