4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(3-methylpyridin-2-yl)benzamide

• ChemBase编号: 614302
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N(C(=O)c1ccc(CN(CC(=C)C)C)cc1)c1ncccc1C
• Canonical SMILES: CC(=C)CN(Cc1ccc(cc1)C(=O)Nc1ncccc1C)C
• InChI: InChI=1S/C19H23N3O/c1-14(2)12-22(4)13-16-7-9-17(10-8-16)19(23)21-18-15(3)6-5-11-20-18/h5-11H,1,12-13H2,2-4H3,(H,20,21,23)
• InChIKey: PKRKNBXHXOFGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(3-methylpyridin-2-yl)benzamide
• IUPAC传统名: 4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(3-methylpyridin-2-yl)benzamide
• 别名: 4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(3-methylpyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.957943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0026956
• LogD (pH = 7.4): 2.7578492
• Log P: 3.871345
• 摩尔折射率: 96.7767 cm^3
• 极化性: 36.158813 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6