N-[1-(7-methoxy-4-methylquinazolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 718393
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(N(C(=O)C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-15-6-5-14(23-4)9-16(15)19-17(18-11)21-8-7-13(10-21)20(3)12(2)22/h5-6,9,13H,7-8,10H2,1-4H3
• InChIKey: RZIGAGBLBSXWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-methoxy-4-methylquinazolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[1-(7-methoxy-4-methylquinazolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[1-(7-methoxy-4-methylquinazolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2015553
• LogD (pH = 7.4): 1.3765589
• Log P: 1.3793321
• 摩尔折射率: 89.0867 cm^3
• 极化性: 34.83105 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.19
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3