[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 471161
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(Cc1nocc1)C
• Canonical SMILES: COc1c(CN(Cc2nocc2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C14H17ClN2O3/c1-17(9-12-4-5-20-16-12)8-10-6-11(15)7-13(18-2)14(10)19-3/h4-7H,8-9H2,1-3H3
• InChIKey: MGHWDSHFSBKLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (5-chloro-2,3-dimethoxybenzyl)(isoxazol-3-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.918439
• LogD (pH = 7.4): 2.3638113
• Log P: 2.373835
• 摩尔折射率: 77.8643 cm^3
• 极化性: 29.88869 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.37
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6