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

• ChemBase编号: 591805
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C2N(C(=O)c3nc(cs3)C(C)C)CCC2)c(onc1C)C
• Canonical SMILES: CC(c1csc(n1)C(=O)N1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C16H21N3O2S/c1-9(2)12-8-22-15(17-12)16(20)19-7-5-6-13(19)14-10(3)18-21-11(14)4/h8-9,13H,5-7H2,1-4H3
• InChIKey: LILBJILHYQXTJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5679421
• LogD (pH = 7.4): 2.5679822
• Log P: 2.5679827
• 摩尔折射率: 86.4153 cm^3
• 极化性: 32.19411 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: 2.05
• LOG S: -3.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3