3-[(3-methyloxetan-3-yl)methyl]-1-(2-methylquinolin-8-yl)urea

• ChemBase编号: 395501
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c2c(NC(=O)NCC3(COC3)C)cccc2ccc1C
• Canonical SMILES: O=C(Nc1cccc2c1nc(C)cc2)NCC1(C)COC1
• InChI: InChI=1S/C16H19N3O2/c1-11-6-7-12-4-3-5-13(14(12)18-11)19-15(20)17-8-16(2)9-21-10-16/h3-7H,8-10H2,1-2H3,(H2,17,19,20)
• InChIKey: XMKYEURPWJFTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyloxetan-3-yl)methyl]-1-(2-methylquinolin-8-yl)urea
• IUPAC传统名: 3-[(3-methyloxetan-3-yl)methyl]-1-(2-methylquinolin-8-yl)urea
• 别名: N-[(3-methyloxetan-3-yl)methyl]-N'-(2-methylquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.884598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5988122
• LogD (pH = 7.4): 1.6123871
• Log P: 1.6125768
• 摩尔折射率: 81.1888 cm^3
• 极化性: 32.052685 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: 2.68
• LOG S: -3.57
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3