2-{[(4-methoxynaphthalen-1-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 728095
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C(=O)(C(N(Cc1c2c(c(cc1)OC)cccc2)C)C)N(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C18H24N2O2/c1-13(18(21)19(2)3)20(4)12-14-10-11-17(22-5)16-9-7-6-8-15(14)16/h6-11,13H,12H2,1-5H3
• InChIKey: VHJSTWUEIWMKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methoxynaphthalen-1-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(4-methoxynaphthalen-1-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[[(4-methoxy-1-naphthyl)methyl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.055667855
• LogD (pH = 7.4): 1.7108682
• Log P: 2.4336052
• 摩尔折射率: 89.7082 cm^3
• 极化性: 36.01533 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5