(propan-2-yl)({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 841065
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(c2c(c(c(cc2)OC)OC)OC)no1)C(C)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1noc(n1)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31N5O4/c1-13(2)27(11-17-14(3)24-26(5)15(17)4)12-19-23-22(25-31-19)16-9-10-18(28-6)21(30-8)20(16)29-7/h9-10,13H,11-12H2,1-8H3
• InChIKey: WJLCWBAERDDAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3690325
• LogD (pH = 7.4): 2.7096145
• Log P: 2.8451896
• 摩尔折射率: 141.7691 cm^3
• 极化性: 45.708782 Å^3
• 极化表面积: 87.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.53
• 极化表面积: 87.67 Å^2
• 可自由旋转的化学键: 5