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

• ChemBase编号: 678892
• 分子式: C20H19N5O2S2
• 平均质量: 425.52716
• 单一同位素质量: 425.09801687
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCc2oc(nn2)c2cscc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C20H19N5O2S2/c26-18(6-5-17-22-23-19(27-17)14-7-12-28-13-14)24-8-10-25(11-9-24)20-21-15-3-1-2-4-16(15)29-20/h1-4,7,12-13H,5-6,8-11H2
• InChIKey: DDCAZCDBBKASJR-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-(thiophen-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-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-(4-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-piperazinyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9104977
• LogD (pH = 7.4): 2.9109447
• Log P: 2.9109504
• 摩尔折射率: 123.2332 cm^3
• 极化性: 43.79537 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -5.18
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5