1-methyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 730799
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCC1(CC1)COc1ccccc1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCC1(COc2ccccc2)CC1
• InChI: InChI=1S/C22H22N2O3/c1-24-19-10-6-5-9-17(19)18(13-20(24)25)21(26)23-14-22(11-12-22)15-27-16-7-3-2-4-8-16/h2-10,13H,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: GNTXLEPVAVZJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}quinoline-4-carboxamide
• 别名: 1-methyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.23375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.580987
• LogD (pH = 7.4): 2.5809877
• Log P: 2.5809877
• 摩尔折射率: 103.4879 cm^3
• 极化性: 39.784855 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.27
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6