N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 838441
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(C(=O)N(CCOc2cc(OC)ccc2)CC)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)CCOc1cccc(c1)OC
• InChI: InChI=1S/C22H24N2O4/c1-4-24(10-11-28-17-7-5-6-16(13-17)27-3)22(26)19-14-21(25)23-20-9-8-15(2)12-18(19)20/h5-9,12-14H,4,10-11H2,1-3H3,(H,23,25)
• InChIKey: GGIHVSBVBBHYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.629258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0852463
• LogD (pH = 7.4): 3.0852466
• Log P: 3.0852468
• 摩尔折射率: 109.6992 cm^3
• 极化性: 41.114685 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.66
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7