4-{[methyl(prop-2-en-1-yl)amino]methyl}-N-(2,4,6-trimethylpyridin-3-yl)benzamide

• ChemBase编号: 682425
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N(c1c(nc(cc1C)C)C)C(=O)c1ccc(CN(CC=C)C)cc1
• Canonical SMILES: C=CCN(Cc1ccc(cc1)C(=O)Nc1c(C)cc(nc1C)C)C
• InChI: InChI=1S/C20H25N3O/c1-6-11-23(5)13-17-7-9-18(10-8-17)20(24)22-19-14(2)12-15(3)21-16(19)4/h6-10,12H,1,11,13H2,2-5H3,(H,22,24)
• InChIKey: KAXQLUXWKGYJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(prop-2-en-1-yl)amino]methyl}-N-(2,4,6-trimethylpyridin-3-yl)benzamide
• IUPAC传统名: 4-{[methyl(prop-2-en-1-yl)amino]methyl}-N-(2,4,6-trimethylpyridin-3-yl)benzamide
• 别名: 4-{[allyl(methyl)amino]methyl}-N-(2,4,6-trimethylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.098448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52935505
• LogD (pH = 7.4): 2.3328252
• Log P: 3.2962666
• 摩尔折射率: 101.3642 cm^3
• 极化性: 37.842983 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: 2.79
• LOG S: -3.94
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6