3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 853150
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1(c(=O)c2c(nc1)cccc2C)C[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@@H]1Cn1cnc2c(c1=O)c(C)ccc2
• InChI: InChI=1S/C16H20N2O2/c1-11-5-4-7-13-15(11)16(20)18(10-17-13)9-12-6-2-3-8-14(12)19/h4-5,7,10,12,14,19H,2-3,6,8-9H2,1H3/t12-,14-/m1/s1
• InChIKey: VKKKTXXSQMOIRM-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methylquinazolin-4-one
• Synonyms: 3-{[cis-2-hydroxycyclohexyl]methyl}-5-methylquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.230108
• LogD (pH = 7.4): 2.2309499
• Log P: 2.2309606
• Molar Refractivity: 80.153 cm^3
• Polarizability: 29.52802 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -2.54
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2