7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(2E)-2-methylbut-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 654485
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCOc2c(C1)cc(cc2OC)c1cccc(c1OC)OC)\C
• InChI: InChI=1S/C23H29NO4/c1-6-16(2)14-24-10-11-28-22-18(15-24)12-17(13-21(22)26-4)19-8-7-9-20(25-3)23(19)27-5/h6-9,12-13H,10-11,14-15H2,1-5H3/b16-6+
• InChIKey: YBVWKPCDQGUYFS-OMCISZLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(2E)-2-methylbut-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(2E)-2-methylbut-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(2E)-2-methyl-2-buten-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0957367
• LogD (pH = 7.4): 3.7468727
• Log P: 4.120904
• Molar Refractivity: 112.7389 cm^3
• Polarizability: 44.81651 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.74
• LOG S: -3.69
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3