({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 630208
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1C)CN(Cc1c(OCC(=C)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)11-22-17-14(7-6-8-15(17)21-5)9-20(4)10-16-18-13(3)23-19-16/h6-8H,1,9-11H2,2-5H3
• InChIKey: YVQNYWLMSDXQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5871444
• LogD (pH = 7.4): 2.701539
• Log P: 2.703211
• 摩尔折射率: 90.1519 cm^3
• 极化性: 34.163982 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.38
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8