N-[(4-chlorophenyl)(phenyl)methyl]-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 512864
• 分子式: C26H28ClN3O2
• 平均质量: 449.97242
• 单一同位素质量: 449.18700483
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(=C)C)CC)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1)CC(=C)C
• InChI: InChI=1S/C26H28ClN3O2/c1-4-30(16-18(2)3)17-22-14-15-23(25(31)28-22)26(32)29-24(19-8-6-5-7-9-19)20-10-12-21(27)13-11-20/h5-15,24H,2,4,16-17H2,1,3H3,(H,28,31)(H,29,32)
• InChIKey: MJBOEDVUCNKBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.170287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8434194
• LogD (pH = 7.4): 3.608131
• Log P: 4.3289247
• 摩尔折射率: 131.8216 cm^3
• 极化性: 50.051846 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.29
• LOG S: -6.38
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 8