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

• ChemBase编号: 690780
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: n1(c(nnc1CNC(=O)Cc1cc2c(OCO2)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C23H24N4O3S/c1-3-9-27-21(25-26-23(27)31-14-18-6-4-5-16(2)10-18)13-24-22(28)12-17-7-8-19-20(11-17)30-15-29-19/h3-8,10-11H,1,9,12-15H2,2H3,(H,24,28)
• InChIKey: MNEOHHFSRCAAKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.878188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7711627
• LogD (pH = 7.4): 3.7711868
• Log P: 3.7711885
• 摩尔折射率: 122.9566 cm^3
• 极化性: 46.60657 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.62
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9