N-(3,4-dimethylphenyl)-2-{[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}acetamide

• ChemBase编号: 573256
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N(C(c1ncccc1)COC)(CC(=O)Nc1cc(c(cc1)C)C)C
• Canonical SMILES: COCC(c1ccccn1)N(CC(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-8-9-16(11-15(14)2)21-19(23)12-22(3)18(13-24-4)17-7-5-6-10-20-17/h5-11,18H,12-13H2,1-4H3,(H,21,23)
• InChIKey: QGSSQAMILRIVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-{[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}acetamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-2-{[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}acetamide
• 别名: N-(3,4-dimethylphenyl)-2-[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.817207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.558866
• LogD (pH = 7.4): 2.87654
• Log P: 2.8825507
• 摩尔折射率: 97.1547 cm^3
• 极化性: 37.015385 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.37
• LOG S: -2.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7