1-{2-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one

• ChemBase ID: 682929
• Molecular Formular: C29H30N2O5
• Molecular Mass: 486.5589
• Monoisotopic Mass: 486.21547207
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C29H30N2O5/c1-34-25-10-6-9-21(14-25)22-13-24-18-30(11-12-36-29(24)26(15-22)35-2)28(33)19-31-17-23(16-27(31)32)20-7-4-3-5-8-20/h3-10,13-15,23H,11-12,16-19H2,1-2H3
• InChIKey: FCYPJNYTXDRKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• Synonyms: 1-{2-[9-methoxy-7-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-phenyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.406782
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9883962
• LogD (pH = 7.4): 2.9883962
• Log P: 2.9883962
• Molar Refractivity: 136.5908 cm^3
• Polarizability: 54.107132 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 4.48
• LOG S: -4.13