N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 470796
• 分子式: C26H24N4O4S
• 平均质量: 488.55816
• 单一同位素质量: 488.15182627
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCCc1ccccc1
• InChI: InChI=1S/C26H24N4O4S/c1-32-21-9-5-8-20(15-21)30-24(28-29-26(30)35-13-12-18-6-3-2-4-7-18)16-27-25(31)19-10-11-22-23(14-19)34-17-33-22/h2-11,14-15H,12-13,16-17H2,1H3,(H,27,31)
• InChIKey: SISOOURPNAVLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3352857
• LogD (pH = 7.4): 4.3353
• Log P: 4.3353004
• 摩尔折射率: 146.0164 cm^3
• 极化性: 52.056026 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.92
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8