4-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 356491
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H22N4O3S/c1-9(2)16-18-10(3)13(24-16)14(21)17-7-6-12-19-15(23-20-12)11-5-4-8-22-11/h9,11H,4-8H2,1-3H3,(H,17,21)
• InChIKey: HCQAQNMVDCHDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.866975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0741947
• LogD (pH = 7.4): 2.0742524
• Log P: 2.0742533
• 摩尔折射率: 90.8784 cm^3
• 极化性: 33.999287 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 0.62
• LOG S: -2.29
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6