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

• ChemBase编号: 389461
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C24H24N4O3S/c1-16-25-20-12-18(8-9-23(20)32-16)30-15-19-13-21(26-31-19)24(29)28-11-10-27(2)22(14-28)17-6-4-3-5-7-17/h3-9,12-13,22H,10-11,14-15H2,1-2H3
• InChIKey: FIWMLSJKUHJFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-{[3-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-1,3-benzothiazole
• 别名: 2-methyl-5-({3-[(4-methyl-3-phenyl-1-piperazinyl)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): 2.2420726
• LogD (pH = 7.4): 3.33517
• Log P: 3.4030874
• 摩尔折射率: 122.7974 cm^3
• 极化性: 47.907585 Å^3
• 极化表面积: 71.7 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: 3.89
• LOG S: -4.43
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5