({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 510348
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)Cc2cc(c(cc2)OC)OC)C)ccc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C25H29N5O3/c1-17-11-18(2)30(27-17)21-8-6-7-20(12-21)15-29(3)16-25-26-24(28-33-25)14-19-9-10-22(31-4)23(13-19)32-5/h6-13H,14-16H2,1-5H3
• InChIKey: UISVDZZAULWJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6873562
• LogD (pH = 7.4): 3.8195097
• Log P: 3.8953488
• 摩尔折射率: 129.532 cm^3
• 极化性: 49.065426 Å^3
• 极化表面积: 78.44 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: 8
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.38
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 7