N-(2-acetamidophenyl)-2-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 836082
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N(c1c(NC(=O)C)cccc1)C(=O)CNC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NCC(=O)Nc1ccccc1NC(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-13-7-6-10-20-18(13)11-14(2)21-12-19(25)23-17-9-5-4-8-16(17)22-15(3)24/h4-10,14,21H,11-12H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: WFNMFDHXLYOBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-{[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 12.328212
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.037194
• LogD (pH = 7.4): 0.69556653
• Log P: 1.7123989
• 摩尔折射率: 100.0112 cm^3
• 极化性: 37.52142 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 0.76
• LOG S: -1.03
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7