2-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-(3,4-dimethoxyphenyl)ethan-1-amine

• ChemBase编号: 600249
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(nc(n1)C)C1Cc2c(C1)cccc2)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1nc(nn1C1Cc2c(C1)cccc2)C)N
• InChI: InChI=1S/C22H26N4O2/c1-14-24-22(13-19(23)17-8-9-20(27-2)21(12-17)28-3)26(25-14)18-10-15-6-4-5-7-16(15)11-18/h4-9,12,18-19H,10-11,13,23H2,1-3H3
• InChIKey: WCSXEUDGWXCCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-(3,4-dimethoxyphenyl)ethan-1-amine
• IUPAC传统名: 2-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]-1-(3,4-dimethoxyphenyl)ethanamine
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-(3,4-dimethoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.028104775
• LogD (pH = 7.4): 1.1740217
• Log P: 3.161568
• 摩尔折射率: 120.8163 cm^3
• 极化性: 41.924232 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6