3-(8-methylquinolin-5-yl)-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 767721
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(NC(=O)NCC3CCOCC3)ccc(c1nccc2)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NCC1CCOCC1
• InChI: InChI=1S/C17H21N3O2/c1-12-4-5-15(14-3-2-8-18-16(12)14)20-17(21)19-11-13-6-9-22-10-7-13/h2-5,8,13H,6-7,9-11H2,1H3,(H2,19,20,21)
• InChIKey: JKBNTCIBTGITGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methylquinolin-5-yl)-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-(8-methylquinolin-5-yl)-1-(oxan-4-ylmethyl)urea
• 别名: N-(8-methylquinolin-5-yl)-N'-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.998514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1720848
• LogD (pH = 7.4): 2.1936657
• Log P: 2.1939497
• 摩尔折射率: 86.7504 cm^3
• 极化性: 33.89589 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.77
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3