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

• ChemBase编号: 671164
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H22N4O3S/c1-3-13-9-23(7-6-20-13)19(24)16-10-26-18(22-16)11-25-14-4-5-17-15(8-14)21-12(2)27-17/h4-5,8,10,13,20H,3,6-7,9,11H2,1-2H3
• InChIKey: CGGMKKINTCVQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole
• 别名: 5-({4-[(3-ethylpiperazin-1-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55761623
• LogD (pH = 7.4): 1.1795212
• Log P: 1.905408
• 摩尔折射率: 100.8796 cm^3
• 极化性: 40.17303 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.27
• LOG S: -3.56
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5