6-methyl-1-(3-oxo-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 393479
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(noc1CCN(C2)C(=O)CCn1c(=O)cccc1C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H21N3O3/c1-15-6-5-9-20(26)24(15)13-11-19(25)23-12-10-18-17(14-23)21(22-27-18)16-7-3-2-4-8-16/h2-9H,10-14H2,1H3
• InChIKey: IOKYUFUYUDSMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(3-oxo-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(3-oxo-3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propyl)pyridin-2-one
• 别名: 6-methyl-1-[3-oxo-3-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)propyl]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): 1.6512983
• LogD (pH = 7.4): 1.6512986
• Log P: 1.6512986
• 摩尔折射率: 105.277 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.19
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4