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

• ChemBase编号: 571837
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(c(cc(c(c1)OCC)OC(C)C)Cl)CN(C(c1nocc1)C)C
• Canonical SMILES: CCOc1cc(CN(C(c2ccon2)C)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-6-22-17-9-14(15(19)10-18(17)24-12(2)3)11-21(5)13(4)16-7-8-23-20-16/h7-10,12-13H,6,11H2,1-5H3
• InChIKey: BYEBYOUPYNPWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)(1-isoxazol-3-ylethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.583793
• LogD (pH = 7.4): 4.06154
• Log P: 4.07279
• 摩尔折射率: 96.2742 cm^3
• 极化性: 37.231236 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.05
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8