N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 477640
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H20N4O2/c25-19(15-6-2-1-5-14(15)13-9-10-21-11-13)22-12-18-23-17-8-4-3-7-16(17)20(26)24-18/h1-8,13,21H,9-12H2,(H,22,25)(H,23,24,26)
• InChIKey: ASXTUPBWTBNWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.596417
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9700652
• LogD (pH = 7.4): -1.4847881
• Log P: 0.39172417
• Molar Refractivity: 101.6069 cm^3
• Polarizability: 37.33452 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.94
• LOG S: -2.54
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4