3-[1-(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase编号: 565920
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N(CCC(=O)N)CCc2ccccc2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(CCc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C19H23N3O3/c1-2-21-12-9-16(14-18(21)24)19(25)22(13-10-17(20)23)11-8-15-6-4-3-5-7-15/h3-7,9,12,14H,2,8,10-11,13H2,1H3,(H2,20,23)
• InChIKey: DNVSYNLFIGOFET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.137585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59399635
• LogD (pH = 7.4): 0.59399706
• Log P: 0.59399706
• 摩尔折射率: 97.2792 cm^3
• 极化性: 36.68669 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.22
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 8