{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine

• ChemBase编号: 631605
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O2/c1-12(2)20(9-10-21-4)11-16-13(3)22-17(19-16)14-5-7-15(18)8-6-14/h5-8,12H,9-11H2,1-4H3
• InChIKey: CLWVTYRRQMJGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2228272
• LogD (pH = 7.4): 2.9519486
• Log P: 3.4927895
• 摩尔折射率: 100.0549 cm^3
• 极化性: 35.31913 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.44
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5