N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 689510
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(C(=O)NCC(Cc2occc2)CO)c2c(nc(c1)C)cccc2
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c1-13-9-17(16-6-2-3-7-18(16)21-13)19(23)20-11-14(12-22)10-15-5-4-8-24-15/h2-9,14,22H,10-12H2,1H3,(H,20,23)
• InChIKey: LEFRVMUXERCTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methylquinoline-4-carboxamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.924599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6641675
• LogD (pH = 7.4): 1.6684256
• Log P: 1.6684802
• 摩尔折射率: 91.3609 cm^3
• 极化性: 35.98371 Å^3
• 极化表面积: 75.36 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: 2
• Log P: 2.22
• LOG S: -3.46
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6