[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 600556
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(nnc(o1)C)CN(Cc1cc2c(c(c1)OC)OCO2)C
• Canonical SMILES: COc1cc(CN(Cc2nnc(o2)C)C)cc2c1OCO2
• InChI: InChI=1S/C14H17N3O4/c1-9-15-16-13(21-9)7-17(2)6-10-4-11(18-3)14-12(5-10)19-8-20-14/h4-5H,6-8H2,1-3H3
• InChIKey: HUKOSRJMELOQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36512533
• LogD (pH = 7.4): 0.26391244
• Log P: 0.2823488
• 摩尔折射率: 76.1367 cm^3
• 极化性: 28.890669 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.91
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5