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

• ChemBase编号: 408744
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CC(N(CC1)C)(C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-21-15-9-14(5-6-17(15)28-13)26-11-18-22-16(10-27-18)19(25)24-8-7-23(4)20(2,3)12-24/h5-6,9-10H,7-8,11-12H2,1-4H3
• InChIKey: JGPINRILZSJCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[4-(3,3,4-trimethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-{[4-(3,3,4-trimethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-1,3-benzothiazole
• 别名: 2-methyl-5-({4-[(3,3,4-trimethylpiperazin-1-yl)carbonyl]-1,3-oxazol-2-yl}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): 0.48728928
• LogD (pH = 7.4): 1.8865389
• Log P: 2.0465102
• 摩尔折射率: 106.2885 cm^3
• 极化性: 42.009686 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.78
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4