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

• ChemBase编号: 566784
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(ncnc1)C(CNCc1c(OCC(=C)C)c(OC)ccc1)C
• Canonical SMILES: CC(n1cncn1)CNCc1cccc(c1OCC(=C)C)OC
• InChI: InChI=1S/C17H24N4O2/c1-13(2)10-23-17-15(6-5-7-16(17)22-4)9-18-8-14(3)21-12-19-11-20-21/h5-7,11-12,14,18H,1,8-10H2,2-4H3
• InChIKey: BCUCZVNLKYNUFL-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)[2-(1H-1,2,4-triazol-1-yl)propyl]amine
• IUPAC传统名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(1,2,4-triazol-1-yl)propyl]amine
• 别名: N-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(1H-1,2,4-triazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6163009
• LogD (pH = 7.4): 1.0726819
• Log P: 2.1504996
• 摩尔折射率: 102.2624 cm^3
• 极化性: 34.975792 Å^3
• 极化表面积: 61.2 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.61
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9