2-methyl-5-({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole

• ChemBase编号: 824929
• 分子式: C23H22N4O3S
• 平均质量: 434.51078
• 单一同位素质量: 434.14126158
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H22N4O3S/c1-15-25-19-11-17(7-8-22(19)31-15)29-14-18-12-20(26-30-18)23(28)27-10-3-2-6-21(27)16-5-4-9-24-13-16/h4-5,7-9,11-13,21H,2-3,6,10,14H2,1H3
• InChIKey: BXTMOGAENWEIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• 别名: 2-methyl-5-[(3-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.116865
• LogD (pH = 7.4): 3.187668
• Log P: 3.1886616
• 摩尔折射率: 116.7324 cm^3
• 极化性: 45.4916 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.2
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5