2-methyl-5-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methoxy]-1,3-benzothiazole

• ChemBase编号: 763840
• 分子式: C20H17N3O3S2
• 平均质量: 411.49728
• 单一同位素质量: 411.07113342
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H17N3O3S2/c1-12-21-16-8-14(2-3-19(16)28-12)25-11-15-9-17(22-26-15)20(24)23-6-4-18-13(10-23)5-7-27-18/h2-3,5,7-9H,4,6,10-11H2,1H3
• InChIKey: YOHFTCHWDYLWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methoxy]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-[(3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methoxy]-1,3-benzothiazole
• 别名: 5-{[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-5-isoxazolyl]methoxy}-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.44576
• LogD (pH = 7.4): 3.44893
• Log P: 3.4489706
• 摩尔折射率: 107.387 cm^3
• 极化性: 41.388817 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4