[4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 326794
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)nc(nc2c1CCCC2)N
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C19H22N4O3/c20-19-21-15-4-2-1-3-14(15)17(22-19)18(25)23-7-8-26-16-6-5-12(11-24)9-13(16)10-23/h5-6,9,24H,1-4,7-8,10-11H2,(H2,20,21,22)
• InChIKey: IRWCHJHNIRCOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: {4-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98592
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5372005
• LogD (pH = 7.4): 1.5375314
• Log P: 1.5375355
• Molar Refractivity: 98.8496 cm^3
• Polarizability: 36.552254 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.74
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 2