benzyl({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(2-phenylethyl)amine

• ChemBase编号: 720332
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1ccccc1)CCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C27H29N3O3/c1-31-24-14-13-23(17-25(24)32-2)18-26-28-27(33-29-26)20-30(19-22-11-7-4-8-12-22)16-15-21-9-5-3-6-10-21/h3-14,17H,15-16,18-20H2,1-2H3
• InChIKey: XELHCXQKPQRGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(2-phenylethyl)amine
• IUPAC传统名: benzyl({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(2-phenylethyl)amine
• 别名: N-benzyl-N-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.863499
• LogD (pH = 7.4): 5.340659
• Log P: 5.543934
• 摩尔折射率: 130.7967 cm^3
• 极化性: 49.83047 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.6
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9