1-(2-methylquinolin-5-yl)-3-[4-(oxolan-2-yl)butyl]urea

• ChemBase编号: 831150
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(NC(=O)NCCCCC3OCCC3)cccc1nc(cc2)C
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NCCCCC1CCCO1
• InChI: InChI=1S/C19H25N3O2/c1-14-10-11-16-17(21-14)8-4-9-18(16)22-19(23)20-12-3-2-6-15-7-5-13-24-15/h4,8-11,15H,2-3,5-7,12-13H2,1H3,(H2,20,22,23)
• InChIKey: BDRNADCLIQBDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylquinolin-5-yl)-3-[4-(oxolan-2-yl)butyl]urea
• IUPAC传统名: 1-(2-methylquinolin-5-yl)-3-[4-(oxolan-2-yl)butyl]urea
• 别名: N-(2-methylquinolin-5-yl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 12.83871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7426283
• LogD (pH = 7.4): 2.82936
• Log P: 2.8305917
• 摩尔折射率: 95.3729 cm^3
• 极化性: 37.582623 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 2.32
• LOG S: -3.57
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6