1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 667277
• 分子式: C20H20N6O3S
• 平均质量: 424.4762
• 单一同位素质量: 424.13175953
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCc2oc(c3noc(c3)C)nn2)CC1
• Canonical SMILES: Cc1onc(c1)c1nnc(o1)CCC(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H20N6O3S/c1-13-12-15(24-29-13)19-23-22-17(28-19)6-7-18(27)25-8-10-26(11-9-25)20-21-14-4-2-3-5-16(14)30-20/h2-5,12H,6-11H2,1H3
• InChIKey: PSSGEHYSGVGNBZ-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-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-(4-{3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-piperazinyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0800128
• LogD (pH = 7.4): 2.0804598
• Log P: 2.0804656
• 摩尔折射率: 122.3471 cm^3
• 极化性: 42.92231 Å^3
• 极化表面积: 101.39 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: 7
• 质子供体: 0
• Log P: 0.09
• LOG S: -4.35
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 5