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

• ChemBase编号: 585268
• 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(ccc(c1)OC)OC)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1)OC
• InChI: InChI=1S/C24H28N4O4S/c1-30-18-10-11-21(31-2)20(13-18)23(29)25-14-22-26-27-24(33-16-19-9-6-12-32-19)28(22)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-16H2,1-2H3,(H,25,29)
• InChIKey: ZFYLJQGNMKJOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2,5-dimethoxybenzamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2,5-dimethoxybenzamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.563676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8704314
• LogD (pH = 7.4): 2.870457
• Log P: 2.8704574
• 摩尔折射率: 130.2695 cm^3
• 极化性: 49.18465 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.29
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8