3-(2-methylquinolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 570634
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c2c(nc(cc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C22H24N4O2/c1-16-10-11-19-20(24-16)8-4-9-21(19)25-22(27)26(15-18-7-5-13-28-18)14-17-6-2-3-12-23-17/h2-4,6,8-12,18H,5,7,13-15H2,1H3,(H,25,27)
• InChIKey: ZJYMJSXTQVEOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylquinolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(2-methylquinolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(2-methylquinolin-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.646945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5159488
• LogD (pH = 7.4): 2.6192038
• Log P: 2.620649
• 摩尔折射率: 108.0921 cm^3
• 极化性: 42.592712 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.83
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5