{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amine

• ChemBase编号: 637365
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: n1c(onc1C)C(NCc1c(cc(c(c1)OCC)OC(C)C)Cl)CC
• Canonical SMILES: CCOc1cc(CNC(c2onc(n2)C)CC)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-6-15(18-21-12(5)22-25-18)20-10-13-8-16(23-7-2)17(9-14(13)19)24-11(3)4/h8-9,11,15,20H,6-7,10H2,1-5H3
• InChIKey: LYMYLMFBFMBIED-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-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)[1-(3-methyl-1,2,4-oxadiazol-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): 3.35482
• LogD (pH = 7.4): 4.0021687
• Log P: 4.0216756
• 摩尔折射率: 99.1512 cm^3
• 极化性: 38.139072 Å^3
• 极化表面积: 69.41 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.38
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 9