1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 571876
• 分子式: C25H27N7O3
• 平均质量: 473.52698
• 单一同位素质量: 473.21753776
• SMILES: c1(N2C(C(=O)NCCc3nc(no3)c3ncccc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C25H27N7O3/c1-3-34-17-9-10-19-18(15-17)16(2)28-25(29-19)32-14-6-8-21(32)24(33)27-13-11-22-30-23(31-35-22)20-7-4-5-12-26-20/h4-5,7,9-10,12,15,21H,3,6,8,11,13-14H2,1-2H3,(H,27,33)
• InChIKey: FQGBFWZIVZJKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-2-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}prolinamide

理论计算性质

JChem

• Acid pKa: 14.684622
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.4658656
• LogD (pH = 7.4): 3.5007503
• Log P: 3.5012143
• 摩尔折射率: 141.2055 cm^3
• 极化性: 50.774536 Å^3
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.76
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 6