1-{2-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}imidazolidin-2-one

• ChemBase编号: 546033
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(=O)N(CCNc2nc3c(c(c2)C)cc(cc3OC)OC)CCN1
• Canonical SMILES: COc1cc(OC)cc2c1nc(NCCN1CCNC1=O)cc2C
• InChI: InChI=1S/C17H22N4O3/c1-11-8-15(18-4-6-21-7-5-19-17(21)22)20-16-13(11)9-12(23-2)10-14(16)24-3/h8-10H,4-7H2,1-3H3,(H,18,20)(H,19,22)
• InChIKey: SYDLKNVTBUUEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}imidazolidin-2-one
• 别名: 1-{2-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.629827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.226228
• LogD (pH = 7.4): 1.3583751
• Log P: 1.3603594
• 摩尔折射率: 92.3489 cm^3
• 极化性: 35.700706 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6