{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 679146
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: n1(c(nnc1)CCNCc1cc(c(OC(CC)C)cc1)Cl)CC
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCCc1nncn1CC)C
• InChI: InChI=1S/C17H25ClN4O/c1-4-13(3)23-16-7-6-14(10-15(16)18)11-19-9-8-17-21-20-12-22(17)5-2/h6-7,10,12-13,19H,4-5,8-9,11H2,1-3H3
• InChIKey: BECGNZLUXMIQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-chloro-4-(sec-butoxy)phenyl]methyl}[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amine
• 别名: (4-sec-butoxy-3-chlorobenzyl)[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2983568
• LogD (pH = 7.4): 1.034343
• Log P: 2.8100882
• 摩尔折射率: 95.7207 cm^3
• 极化性: 36.3578 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.73
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9