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

• ChemBase ID: 831899
• Molecular Formular: C29H29ClN2O5
• Molecular Mass: 521.00396
• Monoisotopic Mass: 520.17649972
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C29H29ClN2O5/c1-35-25-9-8-23(30)15-24(25)20-12-22-17-31(10-11-37-29(22)26(13-20)36-2)28(34)18-32-16-21(14-27(32)33)19-6-4-3-5-7-19/h3-9,12-13,15,21H,10-11,14,16-18H2,1-2H3
• InChIKey: UFNMCYZDBNPROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.406782
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5924408
• LogD (pH = 7.4): 3.5924408
• Log P: 3.5924408
• Molar Refractivity: 141.3956 cm^3
• Polarizability: 55.966732 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.77
• LOG S: -5.12
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4