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

• ChemBase ID: 336458
• Molecular Formular: C23H26N4O6S
• Molecular Mass: 486.54074
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}methyl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-({[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}methyl)furan-2-carboxylate
• Synonyms: ethyl 5-[({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolyl}amino)methyl]-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438549
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7609415
• LogD (pH = 7.4): 1.7610426
• Log P: 1.7610475
• Molar Refractivity: 125.5149 cm^3
• Polarizability: 49.2524 Å^3
• Polar Surface Area: 131.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.32
• LOG S: -5.13
• Polar Surface Area: 131.7 Å^2
• Rotatable Bonds: 5