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

• ChemBase编号: 642093
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1nc(sc1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H16ClN3O2S/c1-11-20-14(10-25-11)8-17(23)22-7-6-16-15(9-22)18(21-24-16)12-2-4-13(19)5-3-12/h2-5,10H,6-9H2,1H3
• InChIKey: FAMBQQPJVYUWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-(4-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 2.8750808
• LogD (pH = 7.4): 2.8764215
• Log P: 2.8764386
• 摩尔折射率: 97.1794 cm^3
• 极化性: 37.961388 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3