(2H-1,3-benzodioxol-5-ylmethyl)({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 848144
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1c(noc1CNCc1cc2c(OCO2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O3/c1-12-4-2-3-5-14(12)18-20-17(24-21-18)10-19-9-13-6-7-15-16(8-13)23-11-22-15/h2-8,19H,9-11H2,1H3
• InChIKey: IOJAQLGDHPPKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: (1,3-benzodioxol-5-ylmethyl){[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5562482
• LogD (pH = 7.4): 3.6779714
• Log P: 3.7521336
• 摩尔折射率: 100.0809 cm^3
• 极化性: 34.740158 Å^3
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.16
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 5