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

• ChemBase ID: 676231
• Molecular Formular: C23H25NO4S
• Molecular Mass: 411.5139
• Monoisotopic Mass: 411.15042929
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cscc1)c1cccc(c1OC)OC
• InChI: InChI=1S/C23H25NO4S/c1-25-20-6-4-5-19(23(20)27-3)17-11-18-14-24(13-16-7-10-29-15-16)8-9-28-22(18)21(12-17)26-2/h4-7,10-12,15H,8-9,13-14H2,1-3H3
• InChIKey: VWVDCVUIXQRQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5429304
• LogD (pH = 7.4): 4.0441384
• Log P: 4.264573
• Molar Refractivity: 115.3391 cm^3
• Polarizability: 45.907364 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: 4.08
• LOG S: -3.94
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3