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

• ChemBase编号: 597538
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C25H28N4O3S/c1-31-21-12-9-19(10-13-21)11-14-24(30)26-16-23-27-28-25(33-18-22-8-5-15-32-22)29(23)17-20-6-3-2-4-7-20/h2-4,6-7,9-14,22H,5,8,15-18H2,1H3,(H,26,30)/b14-11+
• InChIKey: VNGZNMSGRGIJAS-SDNWHVSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5333598
• LogD (pH = 7.4): 3.533386
• Log P: 3.5333862
• 摩尔折射率: 133.552 cm^3
• 极化性: 50.376873 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: 2.45
• LOG S: -6.09
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9