N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 560864
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N3O3/c24-19(14-11-13-5-1-4-8-17(13)26-12-14)21-10-9-18-22-16-7-3-2-6-15(16)20(25)23-18/h1-8,14H,9-12H2,(H,21,24)(H,22,23,25)
• InChIKey: MFEXPYSAAKSJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8038769
• LogD (pH = 7.4): 1.8061578
• Log P: 1.8071994
• Molar Refractivity: 98.7668 cm^3
• Polarizability: 36.786892 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.23
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4