[(2-butoxy-3-methoxyphenyl)methyl][1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 751137
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n(cnn1)C)C(NCc1c(c(OC)ccc1)OCCCC)C
• Canonical SMILES: CCCCOc1c(CNC(c2nncn2C)C)cccc1OC
• InChI: InChI=1S/C17H26N4O2/c1-5-6-10-23-16-14(8-7-9-15(16)22-4)11-18-13(2)17-20-19-12-21(17)3/h7-9,12-13,18H,5-6,10-11H2,1-4H3
• InChIKey: WJGUBOHJULHRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butoxy-3-methoxyphenyl)methyl][1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: [(2-butoxy-3-methoxyphenyl)methyl][1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amine
• 别名: (2-butoxy-3-methoxybenzyl)[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95905626
• LogD (pH = 7.4): 1.992878
• Log P: 2.0513093
• 摩尔折射率: 92.6072 cm^3
• 极化性: 35.22472 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: 0.85
• LOG S: -1.24
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9