3,5-dimethyl-4-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 601415
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C17H23N3O2S/c1-9(2)16-18-11(4)15(23-16)17(21)20-8-6-7-13(20)14-10(3)19-22-12(14)5/h9,13H,6-8H2,1-5H3
• InChIKey: URKHWTZHLPBXBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4458473
• LogD (pH = 7.4): 2.4459407
• Log P: 2.445942
• 摩尔折射率: 91.1629 cm^3
• 极化性: 33.9444 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.87
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3