3-[1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase编号: 683615
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)CCc1ccccc1
• InChI: InChI=1S/C19H22ClN3O3/c1-12-16(18(25)22-13(2)17(12)20)19(26)23(11-9-15(21)24)10-8-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H2,21,24)(H,22,25)
• InChIKey: SOWVSDCQSWHNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-(2-phenylethyl)formamido]propanamide
• IUPAC传统名: 3-[1-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-(2-phenylethyl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-5-chloro-4,6-dimethyl-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.672006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1197064
• LogD (pH = 7.4): 1.117682
• Log P: 1.1197326
• 摩尔折射率: 102.5263 cm^3
• 极化性: 38.545994 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 0.75
• LOG S: -2.58
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 7