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

• ChemBase编号: 595253
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC(COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCC(NC(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H22N2O4/c1-14(13-27-19-11-7-6-10-18(19)26-3)22-21(25)16-12-23(2)17-9-5-4-8-15(17)20(16)24/h4-12,14H,13H2,1-3H3,(H,22,25)
• InChIKey: FUDVCZOVJZPXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenoxy)propan-2-yl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenoxy)propan-2-yl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[2-(2-methoxyphenoxy)-1-methylethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.775194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6927881
• LogD (pH = 7.4): 2.6927922
• Log P: 2.6927922
• 摩尔折射率: 103.4809 cm^3
• 极化性: 39.278366 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6