5-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole

• ChemBase编号: 484364
• 分子式: C18H17F2N3O3
• 平均质量: 361.3426864
• 单一同位素质量: 361.12379786
• SMILES: c12c(noc2CCN(C(=O)C2(ON=C(C2)C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N3O3/c1-10-8-18(2,26-21-10)17(24)23-6-5-15-12(9-23)16(22-25-15)11-3-4-13(19)14(20)7-11/h3-4,7H,5-6,8-9H2,1-2H3
• InChIKey: BYYZNTNHVDEDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4H-1,2-oxazole
• 别名: 3-(3,4-difluorophenyl)-5-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 67.93 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3317356
• LogD (pH = 7.4): 2.3338366
• Log P: 2.3338633
• 摩尔折射率: 89.347 cm^3
• 极化性: 34.43013 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2