3-(2-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 836463
• Molecular Formular: C26H27N5O4
• Molecular Mass: 473.52368
• Monoisotopic Mass: 473.20630437
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C26H27N5O4/c1-26(34,9-12-31-11-4-10-28-31)20-7-8-23-19(15-20)16-29(13-14-35-23)24(32)17-30-18-27-22-6-3-2-5-21(22)25(30)33/h2-8,10-11,15,18,34H,9,12-14,16-17H2,1H3
• InChIKey: WDIYCPDKOXQQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-{7-[2-hydroxy-4-(pyrazol-1-yl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)quinazolin-4-one
• Synonyms: 3-{2-[7-[1-hydroxy-1-methyl-3-(1H-pyrazol-1-yl)propyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3233471
• LogD (pH = 7.4): 1.3246061
• Log P: 1.3246223
• Molar Refractivity: 143.5852 cm^3
• Polarizability: 49.263523 Å^3
• Polar Surface Area: 100.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.48
• LOG S: -4.88
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6