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

• ChemBase编号: 334165
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: c1(ncnn1C)C(NCc1c(cc(c(c1)OCC)OC(C)C)Cl)CC
• Canonical SMILES: CCOc1cc(CNC(c2ncnn2C)CC)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C18H27ClN4O2/c1-6-15(18-21-11-22-23(18)5)20-10-13-8-16(24-7-2)17(9-14(13)19)25-12(3)4/h8-9,11-12,15,20H,6-7,10H2,1-5H3
• InChIKey: XBYVLVDXSGPOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][1-(2-methyl-1,2,4-triazol-3-yl)propyl]amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5434904
• LogD (pH = 7.4): 3.5294921
• Log P: 3.5807543
• 摩尔折射率: 111.9882 cm^3
• 极化性: 38.935814 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: 2.92
• LOG S: -3.36
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9