N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 454070
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCC)ccc2)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1cc(=O)c2c([nH]1)cccc2)C1CC1
• InChI: InChI=1S/C22H22N2O3/c1-2-27-17-7-5-6-15(12-17)14-24(16-10-11-16)22(26)20-13-21(25)18-8-3-4-9-19(18)23-20/h3-9,12-13,16H,2,10-11,14H2,1H3,(H,23,25)
• InChIKey: AUEXVQYRUBYVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.263292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.606424
• LogD (pH = 7.4): 3.554331
• Log P: 3.6071403
• 摩尔折射率: 106.9752 cm^3
• 极化性: 39.705994 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: 1.93
• LOG S: -3.49
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6