3-(1,2-oxazinan-2-yl)-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 716838
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)CCN1CCCCO1
• InChI: InChI=1S/C17H27N3O3/c1-13(2)16-12-14(18-23-16)15-6-5-9-20(15)17(21)7-10-19-8-3-4-11-22-19/h12-13,15H,3-11H2,1-2H3
• InChIKey: DQCBEQDZUBIEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-{3-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4393274
• LogD (pH = 7.4): 1.439733
• Log P: 1.4397383
• 摩尔折射率: 87.8449 cm^3
• 极化性: 34.006126 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.92
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5