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

• ChemBase编号: 523864
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1c(ncs1)C)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)CCc1scnc1C
• InChI: InChI=1S/C19H18FN3O2S/c1-12-17(26-11-21-12)6-7-18(24)23-9-8-16-14(10-23)19(22-25-16)13-4-2-3-5-15(13)20/h2-5,11H,6-10H2,1H3
• InChIKey: ZYZFRXJIYDEBCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6142256
• LogD (pH = 7.4): 2.6145546
• Log P: 2.614559
• 摩尔折射率: 97.6529 cm^3
• 极化性: 37.60562 Å^3
• 极化表面积: 59.23 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: 1.78
• LOG S: -4.21
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4