N-ethyl-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 461061
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(CCOc1c(C)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1cn(C)c2c(c1=O)cccc2)CCOc1ccccc1C
• InChI: InChI=1S/C22H24N2O3/c1-4-24(13-14-27-20-12-8-5-9-16(20)2)22(26)18-15-23(3)19-11-7-6-10-17(19)21(18)25/h5-12,15H,4,13-14H2,1-3H3
• InChIKey: ULJZEJRVYRNSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-oxoquinoline-3-carboxamide
• 别名: N-ethyl-1-methyl-N-[2-(2-methylphenoxy)ethyl]-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): 3.5277898
• LogD (pH = 7.4): 3.527794
• Log P: 3.527794
• 摩尔折射率: 107.2854 cm^3
• 极化性: 40.36263 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6