1-ethyl-6-methyl-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 443729
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-3-24-14(2)9-10-16(21(24)26)20(25)23-12-11-18-17(13-23)19(22-27-18)15-7-5-4-6-8-15/h4-10H,3,11-13H2,1-2H3
• InChIKey: MUEGTDSIWLWLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-6-methyl-3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyridin-2-one
• 别名: 1-ethyl-6-methyl-3-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8803531
• LogD (pH = 7.4): 1.8803536
• Log P: 1.8803536
• 摩尔折射率: 105.3159 cm^3
• 极化性: 39.83103 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.4
• LOG S: -3.04
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3