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

• ChemBase编号: 554414
• 分子式: C26H32N4O5S
• 平均质量: 512.62108
• 单一同位素质量: 512.20934114
• SMILES: n1(c(nnc1CNC(=O)Cc1cc(c(c(c1)OC)OC)OC)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1cc(CC(=O)NCc2nnc(n2Cc2ccccc2)SCC2CCCO2)cc(c1OC)OC
• InChI: InChI=1S/C26H32N4O5S/c1-32-21-12-19(13-22(33-2)25(21)34-3)14-24(31)27-15-23-28-29-26(36-17-20-10-7-11-35-20)30(23)16-18-8-5-4-6-9-18/h4-6,8-9,12-13,20H,7,10-11,14-17H2,1-3H3,(H,27,31)
• InChIKey: NDAQXTKWCBWZIT-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.011916
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6929255
• LogD (pH = 7.4): 2.6929502
• Log P: 2.6929517
• 摩尔折射率: 140.7841 cm^3
• 极化性: 53.767628 Å^3
• 极化表面积: 96.73 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.51
• LOG S: -5.28
• 极化表面积: 96.73 Å^2
• 可自由旋转的化学键: 9