ethyl 5-({[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}methyl)furan-2-carboxylate

• ChemBase编号: 336458
• 分子式: C23H26N4O6S
• 平均质量: 486.54074
• 单一同位素质量: 486.15730557
• SMILES: c1(N2C(C(=O)NCc3oc(C(=O)OCC)cc3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H26N4O6S/c1-4-32-22(29)20-10-7-15(33-20)13-24-21(28)19-6-5-11-27(19)23-25-14(2)17-9-8-16(34(3,30)31)12-18(17)26-23/h7-10,12,19H,4-6,11,13H2,1-3H3,(H,24,28)
• InChIKey: GEDXXLMYMSXPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 12.438549
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7609415
• LogD (pH = 7.4): 1.7610426
• Log P: 1.7610475
• 摩尔折射率: 125.5149 cm^3
• 极化性: 49.2524 Å^3
• 极化表面积: 131.7 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: 2.32
• LOG S: -5.13
• 极化表面积: 131.7 Å^2
• 可自由旋转的化学键: 5