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

• ChemBase编号: 717962
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: n1(c(nnc1CNC(=O)c1c(c(c(cc1)OC)OC)OC)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(c(c2OC)OC)OC)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C24H28N4O4S/c1-6-12-28-20(26-27-24(28)33-15-17-9-7-8-16(2)13-17)14-25-23(29)18-10-11-19(30-3)22(32-5)21(18)31-4/h6-11,13H,1,12,14-15H2,2-5H3,(H,25,29)
• InChIKey: HXSNBSOYYHUMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4-trimethoxy-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: 2,3,4-trimethoxy-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)-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.771246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.69475
• LogD (pH = 7.4): 3.6947753
• Log P: 3.6947758
• 摩尔折射率: 132.5279 cm^3
• 极化性: 49.65226 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.49
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8