2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole

• ChemBase编号: 342438
• 分子式: C20H17N3OS
• 平均质量: 347.43348
• 单一同位素质量: 347.10923318
• SMILES: c12c(noc1CCN(C2)Cc1nccs1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1csc(n1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H17N3OS/c1-2-6-15-14(4-1)5-3-7-16(15)20-17-12-23(10-8-18(17)24-22-20)13-19-21-9-11-25-19/h1-7,9,11H,8,10,12-13H2
• InChIKey: ZNAIUFWTCDLKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole
• 别名: 3-(1-naphthyl)-5-(1,3-thiazol-2-ylmethyl)-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): 2.3560176
• LogD (pH = 7.4): 3.425211
• Log P: 3.489361
• 摩尔折射率: 99.7026 cm^3
• 极化性: 40.258957 Å^3
• 极化表面积: 42.16 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: 3.62
• LOG S: -3.54
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3