2-methyl-5-({3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole

• ChemBase编号: 853647
• 分子式: C22H21N5O3S
• 平均质量: 435.49884
• 单一同位素质量: 435.13651056
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H21N5O3S/c1-15-24-18-12-16(5-6-20(18)31-15)29-14-17-13-19(25-30-17)22(28)27-10-8-26(9-11-27)21-4-2-3-7-23-21/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: DSVHNMJNFHCUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-({3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• 别名: 2-methyl-5-[(3-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-5-isoxazolyl)methoxy]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0165064
• LogD (pH = 7.4): 2.8447762
• Log P: 2.8867526
• 摩尔折射率: 117.1697 cm^3
• 极化性: 44.808853 Å^3
• 极化表面积: 84.59 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: 2.0
• LOG S: -5.49
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5