ethyl 5-({[1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}methyl)furan-2-carboxylate

• ChemBase编号: 504140
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: c1(N2C(C(=O)NCc3oc(C(=O)OCC)cc3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H23FN4O4/c1-3-30-21(29)19-9-7-15(31-19)12-24-20(28)18-5-4-10-27(18)22-25-13(2)16-11-14(23)6-8-17(16)26-22/h6-9,11,18H,3-5,10,12H2,1-2H3,(H,24,28)
• InChIKey: CAVPNNJQKYCWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-({[1-(6-fluoro-4-methyl-2-quinazolinyl)prolyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 12.273424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.059201
• LogD (pH = 7.4): 3.0633821
• Log P: 3.0634408
• 摩尔折射率: 111.7277 cm^3
• 极化性: 42.91442 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.44
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5