2-{[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 523665
• 分子式: C15H23ClN2O3
• 平均质量: 314.80772
• 单一同位素质量: 314.13972029
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: COc1c(CN(C(C(=O)N(C)C)C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C15H23ClN2O3/c1-10(15(19)17(2)3)18(4)9-11-7-12(16)8-13(20-5)14(11)21-6/h7-8,10H,9H2,1-6H3
• InChIKey: YISFYLNPJNWFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[(5-chloro-2,3-dimethoxybenzyl)(methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86944747
• LogD (pH = 7.4): 1.8413181
• Log P: 1.8905017
• 摩尔折射率: 84.526 cm^3
• 极化性: 32.870865 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6