3-(2-methoxyethyl)-5-[(2S)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 481898
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CCOC)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-10(2)16-18-11(3)14(25-16)17(22)21-8-5-6-12(21)15-19-13(20-24-15)7-9-23-4/h10,12H,5-9H2,1-4H3/t12-/m0/s1
• InChIKey: WIBGGMMVAFXXTA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[(2S)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-{(2S)-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3097856
• LogD (pH = 7.4): 2.3098395
• Log P: 2.30984
• 摩尔折射率: 95.7751 cm^3
• 极化性: 35.751297 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 0.23
• LOG S: -3.36
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6