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

• ChemBase编号: 437180
• 分子式: C23H25FN4O3S
• 平均质量: 456.5330032
• 单一同位素质量: 456.1631399
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)/C=C/c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NC(c1nnc(n1C)SCCOc1ccc(cc1)F)C
• InChI: InChI=1S/C23H25FN4O3S/c1-16(25-21(29)13-6-17-4-9-19(30-3)10-5-17)22-26-27-23(28(22)2)32-15-14-31-20-11-7-18(24)8-12-20/h4-13,16H,14-15H2,1-3H3,(H,25,29)/b13-6+
• InChIKey: DZOPXKJWTKATHX-AWNIVKPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7458134
• LogD (pH = 7.4): 3.7458394
• Log P: 3.7458398
• 摩尔折射率: 125.9472 cm^3
• 极化性: 47.088192 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -7.14
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9