1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 685591
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(C2N(C(=O)Cc3nc(sc3)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C15H19N3O2S/c1-9-15(10(2)20-17-9)13-5-4-6-18(13)14(19)7-12-8-21-11(3)16-12/h8,13H,4-7H2,1-3H3
• InChIKey: OQZXQNLRXNWKRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3032283
• LogD (pH = 7.4): 1.3046083
• Log P: 1.304626
• 摩尔折射率: 81.2653 cm^3
• 极化性: 30.551317 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: 1.13
• LOG S: -2.39
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3