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

• ChemBase编号: 373684
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(noc1CN(Cc1c2OCOc2ccc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(Cc1cccc2c1OCO2)C
• InChI: InChI=1S/C19H19N3O3/c1-13-5-3-6-14(9-13)19-20-17(25-21-19)11-22(2)10-15-7-4-8-16-18(15)24-12-23-16/h3-9H,10-12H2,1-2H3
• InChIKey: KYWBIMXGWOTRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)(methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)(methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (1,3-benzodioxol-4-ylmethyl)methyl{[3-(3-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: 0
• LogD (pH = 5.5): 3.4392786
• LogD (pH = 7.4): 4.1373906
• Log P: 4.1600895
• 摩尔折射率: 105.3756 cm^3
• 极化性: 36.58115 Å^3
• 极化表面积: 60.62 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: 0
• Log P: 3.26
• LOG S: -3.43
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5