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

• ChemBase编号: 747646
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)N(CCCc2n(ccn2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C19H24N4O3/c1-22-10-8-20-17(22)5-4-9-23(2)19(25)15-12-18(24)21-16-7-6-13(26-3)11-14(15)16/h6-8,10-11,15H,4-5,9,12H2,1-3H3,(H,21,24)
• InChIKey: FJNAQWDTUGDFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)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): -0.08294054
• LogD (pH = 7.4): 0.6120699
• Log P: 0.6506212
• 摩尔折射率: 99.7501 cm^3
• 极化性: 37.43913 Å^3
• 极化表面积: 76.46 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: 0.15
• LOG S: -3.24
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6