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

• ChemBase编号: 652603
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2ccccc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-12-10-15(19(24)21-13(12)2)20(25)23-9-8-17-16(11-23)18(22-26-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)
• InChIKey: PAALJROOVOZTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-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: 5,6-dimethyl-3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-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

• Acid pKa: 11.002526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5432291
• LogD (pH = 7.4): 1.5431348
• Log P: 1.5432309
• 摩尔折射率: 99.9526 cm^3
• 极化性: 37.98922 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.06
• LOG S: -2.65
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2