2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 460427
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C18H18N4O2S/c1-12-19-14(11-25-12)10-16(23)22-9-5-8-15(22)18-20-17(21-24-18)13-6-3-2-4-7-13/h2-4,6-7,11,15H,5,8-10H2,1H3
• InChIKey: DVOYNXHHUDWVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.094245
• LogD (pH = 7.4): 3.0955968
• Log P: 3.0956142
• 摩尔折射率: 105.5114 cm^3
• 极化性: 36.39354 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4