1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 515657
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCc1c(C)onc1C
• InChI: InChI=1S/C19H22N4O2S/c1-13-15(14(2)25-21-13)7-8-18(24)22-9-11-23(12-10-22)19-20-16-5-3-4-6-17(16)26-19/h3-6H,7-12H2,1-2H3
• InChIKey: HMFVSHUVRQYGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 2-{4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.953658
• LogD (pH = 7.4): 2.9541585
• Log P: 2.954165
• 摩尔折射率: 101.858 cm^3
• 极化性: 39.22805 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4