3-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 419042
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)Cn1c(=O)oc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H26N2O5/c30-23(12-10-19-6-2-1-3-7-19)20-11-13-24-21(16-20)17-28(14-15-33-24)26(31)18-29-22-8-4-5-9-25(22)34-27(29)32/h1-9,11,13,16,23,30H,10,12,14-15,17-18H2
• InChIKey: BMCDAMKPLFKCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4594827
• LogD (pH = 7.4): 3.4594827
• Log P: 3.4594827
• Molar Refractivity: 126.6418 cm^3
• Polarizability: 48.920624 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -5.12
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 6