N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinazoline-4-carboxamide

• ChemBase ID: 641919
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: CN(C(=O)c1nc(=O)[nH]c2c1cccc2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H19N5O3/c1-23(10-14-20-16(26-22-14)11-6-2-3-7-11)17(24)15-12-8-4-5-9-13(12)19-18(25)21-15/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,19,21,25)
• InChIKey: BJNJHZPCOLFEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC Traditional name: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1H-quinazoline-4-carboxamide
• Synonyms: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1,2-dihydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.065855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.637538
• LogD (pH = 7.4): 2.6366456
• Log P: 2.6375494
• Molar Refractivity: 96.1494 cm^3
• Polarizability: 35.095623 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -3.96
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 4