3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 457280
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Cc1onc(c1C1CCCN1C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O3/c1-13-19(14(2)27-23-13)18-9-6-12-24(18)21(26)16-10-11-17(22-20(16)25)15-7-4-3-5-8-15/h3-5,7-8,10-11,18H,6,9,12H2,1-2H3,(H,22,25)
• InChIKey: FLVGORFKGGJGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.10899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4278835
• LogD (pH = 7.4): 1.427182
• Log P: 1.4279336
• 摩尔折射率: 104.4253 cm^3
• 极化性: 38.39754 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.14
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3