N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 553551
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: c1(N2C(C(=O)NCc3cc4c(OCO4)cc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O4/c1-3-30-17-7-8-19-18(12-17)15(2)26-24(27-19)28-10-4-5-20(28)23(29)25-13-16-6-9-21-22(11-16)32-14-31-21/h6-9,11-12,20H,3-5,10,13-14H2,1-2H3,(H,25,29)
• InChIKey: OXPQPZQENCXKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethoxy-4-methyl-2-quinazolinyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.560356
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3671763
• LogD (pH = 7.4): 3.4021118
• Log P: 3.4025764
• Molar Refractivity: 119.4477 cm^3
• Polarizability: 46.889153 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.3
• LOG S: -4.77
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 4