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

• ChemBase编号: 706065
• 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(cc1C)C)C)C(=O)N1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O3/c1-13-11-14(2)23(3)20(25)18(13)21(26)24-10-9-17-16(12-24)19(22-27-17)15-7-5-4-6-8-15/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: NXCDJFNTLBTDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-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: 1,4,6-trimethyl-3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyridin-2-one
• 别名: 1,4,6-trimethyl-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): 1.7669063
• LogD (pH = 7.4): 1.7669069
• Log P: 1.766907
• 摩尔折射率: 104.8493 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.1
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 2