N-(4-methylphenyl)-3-[(1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]propanamide

• ChemBase编号: 610499
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCCC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-5-7-15(8-6-12)21-16(23)9-10-20-18(24)17-13(2)11-14(3)22(4)19(17)25/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: FBNYSSGCSLUJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-3-[(1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]propanamide
• IUPAC传统名: N-(4-methylphenyl)-3-[(1,4,6-trimethyl-2-oxopyridin-3-yl)formamido]propanamide
• 别名: 1,4,6-trimethyl-N-{3-[(4-methylphenyl)amino]-3-oxopropyl}-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.437196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3526676
• LogD (pH = 7.4): 1.3526678
• Log P: 1.3526678
• 摩尔折射率: 99.9388 cm^3
• 极化性: 36.599346 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.88
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5