6-methoxy-N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 483667
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(C(=O)N(CCCOc2cc(ccc2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCCOc1cccc(c1)C)C
• InChI: InChI=1S/C22H26N2O4/c1-15-6-4-7-17(12-15)28-11-5-10-24(2)22(26)19-14-21(25)23-20-9-8-16(27-3)13-18(19)20/h4,6-9,12-13,19H,5,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: ROFPCXMIZFORHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4395323
• LogD (pH = 7.4): 2.4395323
• Log P: 2.4395323
• 摩尔折射率: 108.9634 cm^3
• 极化性: 41.28947 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: 2.68
• LOG S: -4.28
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7