1-{2-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 381631
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H28N4O2/c1-15-18-6-5-17(27-2)14-19(18)23-21(22-15)25-12-8-16(9-13-25)7-11-24-10-3-4-20(24)26/h5-6,14,16H,3-4,7-13H2,1-2H3
• InChIKey: FTGBJBSDUNPGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3101342
• LogD (pH = 7.4): 2.49063
• Log P: 2.4935105
• 摩尔折射率: 106.3434 cm^3
• 极化性: 41.470894 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5