[2-(3,4-dimethoxyphenyl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 757834
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(nc(on1)CN(CCc1cc(c(cc1)OC)OC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)C(c2ccccc2)c2ccccc2)C)ccc1OC
• InChI: InChI=1S/C27H29N3O3/c1-30(17-16-20-14-15-23(31-2)24(18-20)32-3)19-25-28-27(29-33-25)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,26H,16-17,19H2,1-3H3
• InChIKey: QSCBTUKSNLFZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 2-(3,4-dimethoxyphenyl)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.859995
• LogD (pH = 7.4): 5.319406
• Log P: 5.511902
• 摩尔折射率: 130.8536 cm^3
• 极化性: 49.824314 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.7
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8