N-[(4-acetamidophenyl)methyl]-2-{[(2-methylpyridin-4-yl)methyl]amino}acetamide

• ChemBase编号: 413350
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(Nc1ccc(CNC(=O)CNCc2cc(ncc2)C)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1ccnc(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-9-16(7-8-20-13)10-19-12-18(24)21-11-15-3-5-17(6-4-15)22-14(2)23/h3-9,19H,10-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: ILJROCOYGIDIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-{[(2-methylpyridin-4-yl)methyl]amino}acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-{[(2-methylpyridin-4-yl)methyl]amino}acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-{[(2-methylpyridin-4-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.283253
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.100284
• LogD (pH = 7.4): -0.36506584
• Log P: 0.30219263
• 摩尔折射率: 94.0197 cm^3
• 极化性: 35.76109 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: 0.52
• LOG S: -0.72
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7