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

• ChemBase编号: 425000
• 分子式: C23H22N4O3S
• 平均质量: 434.51078
• 单一同位素质量: 434.14126158
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C23H22N4O3S/c1-15-25-19-12-16(8-9-22(19)31-15)29-14-17-13-20(26-30-17)23(28)27-11-5-3-7-21(27)18-6-2-4-10-24-18/h2,4,6,8-10,12-13,21H,3,5,7,11,14H2,1H3
• InChIKey: LNYJPTTVXGLWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-({3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• 别名: 2-methyl-5-[(3-{[2-(2-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): 3.4048495
• LogD (pH = 7.4): 3.4220994
• Log P: 3.4223225
• 摩尔折射率: 116.2853 cm^3
• 极化性: 45.49251 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: -5.72
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5