N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2,3,4-trimethoxybenzamide

• ChemBase编号: 347423
• 分子式: C27H27ClN4O4S
• 平均质量: 539.04568
• 单一同位素质量: 538.14415404
• SMILES: n1(c(nnc1CNC(=O)c1c(c(c(cc1)OC)OC)OC)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C27H27ClN4O4S/c1-34-22-14-13-20(24(35-2)25(22)36-3)26(33)29-15-23-30-31-27(32(23)16-18-9-5-4-6-10-18)37-17-19-11-7-8-12-21(19)28/h4-14H,15-17H2,1-3H3,(H,29,33)
• InChIKey: RBPBDROPRNZEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-2,3,4-trimethoxybenzamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.770974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.778597
• LogD (pH = 7.4): 4.778622
• Log P: 4.7786226
• 摩尔折射率: 147.7414 cm^3
• 极化性: 55.838726 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.87
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8