2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 643353
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C21H19NO4/c1-14-6-2-4-8-16(14)21(25)10-11-22(13-21)20(24)19-12-17(23)15-7-3-5-9-18(15)26-19/h2-9,12,25H,10-11,13H2,1H3
• InChIKey: YNJAPNSPJJFQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one
• 别名: 2-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 13.5249815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3572795
• LogD (pH = 7.4): 2.3572793
• Log P: 2.3572795
• 摩尔折射率: 98.6113 cm^3
• 极化性: 37.27143 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.99
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2