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

• ChemBase编号: 499776
• 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)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N(CCc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C19H23N3O3/c1-2-16-12-15(13-18(24)21-16)19(25)22(11-9-17(20)23)10-8-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: LIBYGCZBUONIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)-N-(2-phenylethyl)formamido]propanamide
• IUPAC传统名: 3-[1-(2-ethyl-6-oxo-1H-pyridin-4-yl)-N-(2-phenylethyl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-6-ethyl-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.937919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7381057
• LogD (pH = 7.4): 0.73799664
• Log P: 0.73810816
• 摩尔折射率: 97.977 cm^3
• 极化性: 36.68669 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 8