2-[methyl(quinolin-5-ylmethyl)amino]-N-[4-(N-methylacetamido)phenyl]acetamide

• ChemBase编号: 456169
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N(C(=O)C)(c1ccc(NC(=O)CN(Cc2c3c(nccc3)ccc2)C)cc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)CC(=O)Nc1ccc(cc1)N(C(=O)C)C
• InChI: InChI=1S/C22H24N4O2/c1-16(27)26(3)19-11-9-18(10-12-19)24-22(28)15-25(2)14-17-6-4-8-21-20(17)7-5-13-23-21/h4-13H,14-15H2,1-3H3,(H,24,28)
• InChIKey: CXRHRNAXOQCWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(quinolin-5-ylmethyl)amino]-N-[4-(N-methylacetamido)phenyl]acetamide
• IUPAC传统名: 2-[methyl(quinolin-5-ylmethyl)amino]-N-[4-(N-methylacetamido)phenyl]acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-[methyl(quinolin-5-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.594169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.042091805
• LogD (pH = 7.4): 1.7014874
• Log P: 2.0863588
• 摩尔折射率: 110.8628 cm^3
• 极化性: 43.36338 Å^3
• 极化表面积: 65.54 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: 1.88
• LOG S: -3.55
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6