3,4-dimethoxy-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 729071
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(cc1)OC)OC)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(c(c2)OC)OC)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C23H26N4O3S/c1-5-11-27-21(25-26-23(27)31-15-17-8-6-7-16(2)12-17)14-24-22(28)18-9-10-19(29-3)20(13-18)30-4/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,24,28)
• InChIKey: NVMCLBBRKAYOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 3,4-dimethoxy-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.529715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8524213
• LogD (pH = 7.4): 3.8524468
• Log P: 3.852447
• 摩尔折射率: 126.0647 cm^3
• 极化性: 47.12116 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: 2.71
• LOG S: -6.29
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8