1-(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 767450
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C2N(Cc3n(cc(c3)C(=O)C)C)CCC2)c(onc1C)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H23N3O2/c1-11-17(13(3)22-18-11)16-6-5-7-20(16)10-15-8-14(12(2)21)9-19(15)4/h8-9,16H,5-7,10H2,1-4H3
• InChIKey: QTFOKPYGHMGBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896872
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08262507
• LogD (pH = 7.4): 1.3837405
• Log P: 1.581366
• 摩尔折射率: 87.5435 cm^3
• 极化性: 32.64055 Å^3
• 极化表面积: 51.27 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.11
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4