2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4H-chromen-4-one

• ChemBase编号: 841723
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc(=O)c3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C19H19N3O4/c1-11(2)17-20-18(26-21-17)13-7-5-9-22(13)19(24)16-10-14(23)12-6-3-4-8-15(12)25-16/h3-4,6,8,10-11,13H,5,7,9H2,1-2H3
• InChIKey: GMBXXFLWOXTPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4H-chromen-4-one
• IUPAC传统名: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]chromen-4-one
• 别名: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.069537
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8541925
• LogD (pH = 7.4): 2.8541927
• Log P: 2.8541927
• 摩尔折射率: 95.8768 cm^3
• 极化性: 35.498455 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.54
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 3