5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole

• ChemBase编号: 732234
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: c12c(noc1CCN(C2)CC1ON=C(C1)CC)c1cc(c(cc1)F)F
• Canonical SMILES: CCC1=NOC(C1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H19F2N3O2/c1-2-12-8-13(24-21-12)9-23-6-5-17-14(10-23)18(22-25-17)11-3-4-15(19)16(20)7-11/h3-4,7,13H,2,5-6,8-10H2,1H3
• InChIKey: VMLNXBKFHAGWSF-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]pyridin-5-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• 别名: 3-(3,4-difluorophenyl)-5-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-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): 1.5246348
• LogD (pH = 7.4): 3.0835514
• Log P: 3.3496957
• 摩尔折射率: 89.5044 cm^3
• 极化性: 34.6003 Å^3
• 极化表面积: 50.86 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.11
• 极化表面积: 50.86 Å^2
• 可自由旋转的化学键: 4