2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 592847
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c2c(nc(o2)CC)C)nc(nn1CCO)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCCn1nc(nc1c1oc(nc1C)CC)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H24N4O4/c1-5-17-20-12(2)18(27-17)19-21-16(22-23(19)8-9-24)11-13-6-7-14(25-3)15(10-13)26-4/h6-7,10,24H,5,8-9,11H2,1-4H3
• InChIKey: VGLDTWRMPWKDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-(3,4-dimethoxybenzyl)-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.381163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8919678
• LogD (pH = 7.4): 1.8919723
• Log P: 1.8919723
• 摩尔折射率: 122.0481 cm^3
• 极化性: 38.534878 Å^3
• 极化表面积: 95.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.02
• 极化表面积: 95.43 Å^2
• 可自由旋转的化学键: 8