N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 589639
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c1(nnc(o1)CCC(=O)NCc1nc2c(s1)CCCC2)c1cscc1
• Canonical SMILES: O=C(NCc1nc2c(s1)CCCC2)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C17H18N4O2S2/c22-14(18-9-16-19-12-3-1-2-4-13(12)25-16)5-6-15-20-21-17(23-15)11-7-8-24-10-11/h7-8,10H,1-6,9H2,(H,18,22)
• InChIKey: OEBQFTLXFXTMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.144315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0391893
• LogD (pH = 7.4): 2.0395947
• Log P: 2.0396006
• 摩尔折射率: 107.3884 cm^3
• 极化性: 36.885513 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -5.32
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6