N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 786055
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(=O)c2c(o1)cccc2)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C20H22N2O4/c23-16-10-18(26-17-8-4-3-7-15(16)17)20(25)21-11-13-9-19(24)22(12-13)14-5-1-2-6-14/h3-4,7-8,10,13-14H,1-2,5-6,9,11-12H2,(H,21,25)
• InChIKey: MEAPGBLAKFUUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-oxochromene-2-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.013621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2010368
• LogD (pH = 7.4): 1.201037
• Log P: 1.2010372
• 摩尔折射率: 96.9203 cm^3
• 极化性: 36.85052 Å^3
• 极化表面积: 75.71 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: 0.91
• LOG S: -2.56
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4