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

• ChemBase编号: 474759
• 分子式: C21H17N3O2S
• 平均质量: 375.44358
• 单一同位素质量: 375.1041478
• SMILES: c12c(noc2CCN(C(=O)c2nc(sc2)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H17N3O2S/c1-13-22-18(12-27-13)21(25)24-10-9-19-17(11-24)20(23-26-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,12H,9-11H2,1H3
• InChIKey: CVLJFALRTKLVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-thiazole
• IUPAC传统名: 2-methyl-4-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-thiazole
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(1-naphthyl)-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): 3.281702
• LogD (pH = 7.4): 3.2817051
• Log P: 3.2817051
• 摩尔折射率: 104.7734 cm^3
• 极化性: 41.53609 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.24
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2