4-cyclopentyl-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 451110
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H29NO4/c1-25-20-9-8-16(13-21(20)26-2)17-12-18-15-24(19-6-4-5-7-19)10-11-28-23(18)22(14-17)27-3/h8-9,12-14,19H,4-7,10-11,15H2,1-3H3
• InChIKey: DNMXIHXUBMMSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclopentyl-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-cyclopentyl-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2847538
• LogD (pH = 7.4): 3.0443923
• Log P: 4.11436
• Molar Refractivity: 110.0339 cm^3
• Polarizability: 44.312447 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -3.54
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 2