N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 375012
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C23H26N2O3/c1-4-17-9-11-18(12-10-17)15-25(13-14-28-3)23(27)20-16-24(2)21-8-6-5-7-19(21)22(20)26/h5-12,16H,4,13-15H2,1-3H3
• InChIKey: PFGALQRIWPXFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6489985
• LogD (pH = 7.4): 3.6490026
• Log P: 3.6490026
• 摩尔折射率: 112.2417 cm^3
• 极化性: 42.215527 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7