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

• ChemBase编号: 614220
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H22N4O3S/c1-3-6-23-7-9-24(10-8-23)20(25)17-12-27-19(22-17)13-26-15-4-5-18-16(11-15)21-14(2)28-18/h3-5,11-12H,1,6-10,13H2,2H3
• InChIKey: LFHMPXUAQZQZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({4-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-({4-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)-1,3-benzothiazole
• 别名: 5-({4-[(4-allylpiperazin-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: 0
• LogD (pH = 5.5): 1.3405939
• LogD (pH = 7.4): 2.056834
• Log P: 2.0806084
• 摩尔折射率: 106.3942 cm^3
• 极化性: 41.765125 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.56
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6