{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[2-(1H-1,2,4-triazol-1-yl)propyl]amine

• ChemBase编号: 704353
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: n1(ncnc1)C(CNCc1c(cc(c(c1)OCC)OC(C)C)Cl)C
• Canonical SMILES: CCOc1cc(CNCC(n2ncnc2)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C17H25ClN4O2/c1-5-23-16-6-14(15(18)7-17(16)24-12(2)3)9-19-8-13(4)22-11-20-10-21-22/h6-7,10-13,19H,5,8-9H2,1-4H3
• InChIKey: AUWRAKNEXYAMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[2-(1H-1,2,4-triazol-1-yl)propyl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][2-(1,2,4-triazol-1-yl)propyl]amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)[2-(1H-1,2,4-triazol-1-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29037797
• LogD (pH = 7.4): 2.0158913
• Log P: 2.910124
• 摩尔折射率: 107.5385 cm^3
• 极化性: 37.100945 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: 3.46
• LOG S: -3.71
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9