N-[2-(dimethylamino)ethyl]-1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase编号: 191852
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CC)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CCn1c(=O)c(C(=O)NCCN(C)C)c(c2c1cccc2)O.Cl
• InChI: InChI=1S/C16H21N3O3.ClH/c1-4-19-12-8-6-5-7-11(12)14(20)13(16(19)22)15(21)17-9-10-18(2)3;/h5-8,20H,4,9-10H2,1-3H3,(H,17,21);1H
• InChIKey: YFBNJNUQQAZPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide hydrochloride

登记号

• PubChem SID: 164247762
• PubChem CID: 54736678

理论计算性质

• Acid pKa: 6.515235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6132412
• LogD (pH = 7.4): -1.7040085
• Log P: -1.7423244
• 摩尔折射率: 85.8483 cm^3
• 极化性: 32.393787 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds