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

• ChemBase编号: 662963
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(onc1CNCc1c(OCC(=C)C)c(OC)ccc1)C1OCCC1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H25N3O4/c1-13(2)12-25-18-14(6-4-7-15(18)23-3)10-20-11-17-21-19(26-22-17)16-8-5-9-24-16/h4,6-7,16,20H,1,5,8-12H2,2-3H3
• InChIKey: PBCDKIXNYOGIGX-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)({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC传统名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• 别名: 1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1501245
• LogD (pH = 7.4): 2.605091
• Log P: 2.6154706
• 摩尔折射率: 98.5969 cm^3
• 极化性: 37.900513 Å^3
• 极化表面积: 78.64 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: 1
• Log P: 0.79
• LOG S: -1.49
• 极化表面积: 78.64 Å^2
• 可自由旋转的化学键: 9