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

• ChemBase编号: 319872
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C16H21N3O3/c1-9(2)14-8-12(18-22-14)16(20)19-7-5-6-13(19)15-10(3)17-21-11(15)4/h8-9,13H,5-7H2,1-4H3
• InChIKey: GBDFUZMACWNVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 4-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[(5-isopropylisoxazol-3-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): 1.9941647
• LogD (pH = 7.4): 1.9942045
• Log P: 1.994205
• 摩尔折射率: 83.1521 cm^3
• 极化性: 30.406681 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.72
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3