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

• ChemBase ID: 397402
• Molecular Formular: C29H31N3O6
• Molecular Mass: 517.57294
• Monoisotopic Mass: 517.22128573
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)N1CCNC1=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H31N3O6/c1-35-24-9-6-20(16-25(24)36-2)21-15-22-18-31(12-13-38-28(22)26(17-21)37-3)27(33)14-19-4-7-23(8-5-19)32-11-10-30-29(32)34/h4-9,15-17H,10-14,18H2,1-3H3,(H,30,34)
• InChIKey: RQJMLHRHDMRJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6412742
• LogD (pH = 7.4): 2.6412742
• Log P: 2.6412742
• Molar Refractivity: 142.1971 cm^3
• Polarizability: 55.90226 Å^3
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.49
• LOG S: -5.82
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 4