5-({[(4-methyl-2-oxo-2H-chromen-7-yl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 606412
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(CC1NC(=O)CC1)C(C)C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H24N2O3/c1-12(2)21(11-15-5-7-18(22)20-15)10-14-4-6-16-13(3)8-19(23)24-17(16)9-14/h4,6,8-9,12,15H,5,7,10-11H2,1-3H3,(H,20,22)
• InChIKey: LUCFADQGUAKRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(4-methyl-2-oxo-2H-chromen-7-yl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({isopropyl[(4-methyl-2-oxochromen-7-yl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-({isopropyl[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.037324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9241575
• LogD (pH = 7.4): 0.77904963
• Log P: 2.1061668
• 摩尔折射率: 93.4998 cm^3
• 极化性: 36.114075 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.74
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5