N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 728961
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)cc2c(nc1)cccc2
• Canonical SMILES: OCCN(C(=O)c1cnc2c(c1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C17H18N4O2/c1-20-7-6-18-16(20)12-21(8-9-22)17(23)14-10-13-4-2-3-5-15(13)19-11-14/h2-7,10-11,22H,8-9,12H2,1H3
• InChIKey: LNWFPIXVDIQEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5727825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09173741
• LogD (pH = 7.4): 0.6239605
• Log P: 0.6416365
• 摩尔折射率: 86.9345 cm^3
• 极化性: 34.08619 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.86
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5