4-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 543266
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O3/c19-10-7-5-9(6-8-10)16-15(21)13-17-12-4-2-1-3-11(12)14(20)18-13/h1-4,9-10,19H,5-8H2,(H,16,21)(H,17,18,20)/t9-,10-
• InChIKey: QAVXDFGTGNQMEO-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 4-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-3H-quinazoline-2-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.791726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5603513
• LogD (pH = 7.4): 0.43404472
• Log P: 0.5623201
• Molar Refractivity: 78.5874 cm^3
• Polarizability: 29.014404 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -3.58
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2