3-ethyl-1-({1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 715778
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C19H26N4O2/c1-3-20-19(25)21-10-14-6-7-23(11-14)12-16-9-15-5-4-13(2)8-17(15)22-18(16)24/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3,(H,22,24)(H2,20,21,25)
• InChIKey: ZRTHXSSTYAHBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-({1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-ethyl-N'-({1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 10.701731
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0954343
• LogD (pH = 7.4): 0.36619103
• Log P: 2.0696738
• 摩尔折射率: 99.1234 cm^3
• 极化性: 39.026558 Å^3
• 极化表面积: 77.49 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: 3
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5