3-(1,2-oxazinan-2-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 518538
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C19H24N4O3/c24-17(10-13-22-11-4-5-14-25-22)23-12-6-9-16(23)19-20-18(21-26-19)15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2
• InChIKey: RSDGLGZKAMHUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2917116
• LogD (pH = 7.4): 2.2920454
• Log P: 2.2920496
• 摩尔折射率: 108.134 cm^3
• 极化性: 37.949898 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5