N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 401011
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(N2C(C(=O)NCCc3c(cc(cc3)OC)OC)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCCc1ccc(cc1OC)OC
• InChI: InChI=1S/C26H32N4O4/c1-5-34-20-10-11-22-21(15-20)17(2)28-26(29-22)30-14-6-7-23(30)25(31)27-13-12-18-8-9-19(32-3)16-24(18)33-4/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,27,31)
• InChIKey: UZFAXQBKCNDXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(6-ethoxy-4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.920431
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7172613
• LogD (pH = 7.4): 3.752197
• Log P: 3.7526615
• 摩尔折射率: 131.3622 cm^3
• 极化性: 51.302776 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.23
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5