N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methoxy-2-methylpropanamide

• ChemBase编号: 592782
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C(OC)(C)C)cccn1
• Canonical SMILES: COC(C(=O)NCc1cccnc1N(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,24-4)18(23)21-13-16-11-8-12-20-17(16)22(3)14-15-9-6-5-7-10-15/h5-12H,13-14H2,1-4H3,(H,21,23)
• InChIKey: CVUZWZWORFWZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methoxy-2-methylpropanamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.968681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.265992
• LogD (pH = 7.4): 2.9308891
• Log P: 2.9545715
• 摩尔折射率: 96.8336 cm^3
• 极化性: 36.78977 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7