4,6-dimethyl-3-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 322083
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-10(2)15-9-13(20-24-15)14-6-5-7-21(14)18(23)16-11(3)8-12(4)19-17(16)22/h8-10,14H,5-7H2,1-4H3,(H,19,22)
• InChIKey: UOMCRFUEKUKAAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5652468
• LogD (pH = 7.4): 1.5651598
• Log P: 1.5652492
• 摩尔折射率: 92.8003 cm^3
• 极化性: 34.356197 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: 0.92
• LOG S: -2.39
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3