4-(4-hydroxy-4-methylazepane-1-carbonyl)-1,2-dihydroquinazolin-2-one

• ChemBase ID: 631948
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N1CCC(O)(CCC1)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(n1)C(=O)N1CCCC(CC1)(C)O
• InChI: InChI=1S/C16H19N3O3/c1-16(22)7-4-9-19(10-8-16)14(20)13-11-5-2-3-6-12(11)17-15(21)18-13/h2-3,5-6,22H,4,7-10H2,1H3,(H,17,18,21)
• InChIKey: XCZMTKZNSJVFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-4-methylazepane-1-carbonyl)-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 4-(4-hydroxy-4-methylazepane-1-carbonyl)-1H-quinazolin-2-one
• Synonyms: 4-[(4-hydroxy-4-methylazepan-1-yl)carbonyl]quinazolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.06589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73050433
• LogD (pH = 7.4): 0.72962594
• Log P: 0.7305156
• Molar Refractivity: 83.3752 cm^3
• Polarizability: 31.049162 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -2.91
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 1