({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(2-methyl-1H-indol-1-yl)ethyl]amine

• ChemBase编号: 334660
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: n1(c(cc2c1cccc2)C)CCN(Cc1nc(no1)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C24H28N4O3/c1-17-13-19-7-5-6-8-20(19)28(17)12-11-27(2)16-24-25-23(26-31-24)15-18-9-10-21(29-3)22(14-18)30-4/h5-10,13-14H,11-12,15-16H2,1-4H3
• InChIKey: QTSKJPOUIGECES-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)(methyl)[2-(2-methyl-1H-indol-1-yl)ethyl]amine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(2-methylindol-1-yl)ethyl]amine
• 别名: N-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(2-methyl-1H-indol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8665125
• LogD (pH = 7.4): 4.039056
• Log P: 4.1239905
• 摩尔折射率: 122.0384 cm^3
• 极化性: 47.1955 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.08
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 7