N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 554674
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-21(13-25-15-23-18-10-5-4-9-17(18)22(25)27)24-19-11-6-12-20(19)28-14-16-7-2-1-3-8-16/h1-5,7-10,15,19-20H,6,11-14H2,(H,24,26)/t19-,20-/m1/s1
• InChIKey: XURGGXCVGQLHFQ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.789035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.489395
• LogD (pH = 7.4): 2.490518
• Log P: 2.4905324
• Molar Refractivity: 107.7381 cm^3
• Polarizability: 40.47766 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.85