N-{2-[ethyl(3-methylphenyl)amino]ethyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 838158
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C18H23N3O2/c1-4-21(15-7-5-6-13(2)10-15)9-8-19-18(23)16-12-20-14(3)11-17(16)22/h5-7,10-12H,4,8-9H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: OPBNNMHTEDWUJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.132354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.116041
• LogD (pH = 7.4): 2.2576466
• Log P: 2.259795
• 摩尔折射率: 94.5361 cm^3
• 极化性: 34.694477 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.38
• LOG S: -5.28
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5