N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 530183
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C21H25N3O2S/c1-14-5-8-19-17(11-14)18(12-20(25)22-19)21(26)24(10-9-23(3)4)13-16-7-6-15(2)27-16/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,25)
• InChIKey: OZBOBXUNOLGYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.629085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6900608
• LogD (pH = 7.4): 2.4455256
• Log P: 3.5439203
• 摩尔折射率: 112.5131 cm^3
• 极化性: 41.697044 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.65
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6