3-[2-(dimethylamino)ethyl]-1-(6-methoxyquinolin-8-yl)-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 647045
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(Nc1c2c(cc(c1)OC)cccn2)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: COc1cc(NC(=O)N(CC2CCCO2)CCN(C)C)c2c(c1)cccn2
• InChI: InChI=1S/C20H28N4O3/c1-23(2)9-10-24(14-16-7-5-11-27-16)20(25)22-18-13-17(26-3)12-15-6-4-8-21-19(15)18/h4,6,8,12-13,16H,5,7,9-11,14H2,1-3H3,(H,22,25)
• InChIKey: BIQLQYPLRRXUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(6-methoxyquinolin-8-yl)-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(6-methoxyquinolin-8-yl)-3-(oxolan-2-ylmethyl)urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-(6-methoxyquinolin-8-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.548394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0954965
• LogD (pH = 7.4): 0.66444945
• Log P: 1.7619797
• 摩尔折射率: 106.0494 cm^3
• 极化性: 41.69751 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7