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

• ChemBase编号: 391244
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(c(c1)OC)OC)OC)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C25H30N4O5S/c1-31-20-12-18(13-21(32-2)23(20)33-3)24(30)26-14-22-27-28-25(35-16-19-10-7-11-34-19)29(22)15-17-8-5-4-6-9-17/h4-6,8-9,12-13,19H,7,10-11,14-16H2,1-3H3,(H,26,30)
• InChIKey: IQPRBSGQAISYPY-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)-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3,4,5-trimethoxybenzamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3,4,5-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.182832
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.71276
• LogD (pH = 7.4): 2.7127857
• Log P: 2.7127862
• 摩尔折射率: 136.7327 cm^3
• 极化性: 51.72089 Å^3
• 极化表面积: 96.73 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: 8
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.28
• 极化表面积: 96.73 Å^2
• 可自由旋转的化学键: 8