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

• ChemBase编号: 717067
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H23N3O2/c1-20(13-10-15-7-4-3-5-8-15)14-11-19-17(22)16-9-6-12-21(2)18(16)23/h3-9,12H,10-11,13-14H2,1-2H3,(H,19,22)
• InChIKey: JLTUQOPCAFUGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.536985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.588714
• LogD (pH = 7.4): 0.16462623
• Log P: 1.2762934
• 摩尔折射率: 93.1219 cm^3
• 极化性: 35.081875 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.42
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7