1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 789262
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c12c(noc1CCN(C2)C(=O)CCN1OCCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CCN1CCCCO1
• InChI: InChI=1S/C19H21F2N3O3/c20-15-4-3-13(11-16(15)21)19-14-12-23(8-5-17(14)27-22-19)18(25)6-9-24-7-1-2-10-26-24/h3-4,11H,1-2,5-10,12H2
• InChIKey: MJGHLZVKWRJATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[3-(1,2-oxazinan-2-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.70264
• LogD (pH = 7.4): 1.7031177
• Log P: 1.7031238
• 摩尔折射率: 95.43 cm^3
• 极化性: 37.03464 Å^3
• 极化表面积: 58.81 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: 2.19
• LOG S: -2.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4