2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-4H-chromen-4-one

• ChemBase编号: 852138
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C22H21NO4/c24-14-17-5-3-4-15(11-17)10-16-8-9-23(13-16)22(26)21-12-19(25)18-6-1-2-7-20(18)27-21/h1-7,11-12,16,24H,8-10,13-14H2
• InChIKey: QGOLPTWQELWWAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5193095
• LogD (pH = 7.4): 2.5193098
• Log P: 2.5193098
• 摩尔折射率: 103.7335 cm^3
• 极化性: 39.186222 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4