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

• ChemBase编号: 554888
• 分子式: C21H18N4O3S
• 平均质量: 406.45762
• 单一同位素质量: 406.10996146
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1oc(nn1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CSc1nnc(o1)C
• InChI: InChI=1S/C21H18N4O3S/c1-13-22-23-21(27-13)29-12-19(26)25-10-9-18-17(11-25)20(24-28-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-8H,9-12H2,1H3
• InChIKey: PYPHDBCHBLHIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 18.659752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0400352
• LogD (pH = 7.4): 2.0400355
• Log P: 2.0400355
• 摩尔折射率: 112.0708 cm^3
• 极化性: 44.00052 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -4.12
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4