1-{3-[9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 452847
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c2)c2c(OC)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1ccccc1OC
• InChI: InChI=1S/C27H27N3O5/c1-33-23-9-4-3-8-22(23)19-14-20-17-29(12-13-35-25(20)24(16-19)34-2)26(31)18-6-5-7-21(15-18)30-11-10-28-27(30)32/h3-9,14-16H,10-13,17H2,1-2H3,(H,28,32)
• InChIKey: VQUFTAMYMVGBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.81878
• LogD (pH = 7.4): 2.81878
• Log P: 2.81878
• Molar Refractivity: 131.6825 cm^3
• Polarizability: 51.32766 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -6.23
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3