2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide

• ChemBase编号: 781834
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-6-8-15(9-7-14)17(23(2)3)19(25)22-12-11-21-18(24)16-5-4-10-20-13-16/h4-10,13,17H,11-12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: KXGAWUMODCXEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• 别名: N-(2-{[2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.807046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68774754
• LogD (pH = 7.4): 0.9018587
• Log P: 1.1931019
• 摩尔折射率: 98.0979 cm^3
• 极化性: 37.40129 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.55
• LOG S: -3.01
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7