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

• ChemBase ID: 456925
• Molecular Formular: C23H25NO4S
• Molecular Mass: 411.5139
• Monoisotopic Mass: 411.15042929
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cscc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO4S/c1-25-20-5-4-17(11-21(20)26-2)18-10-19-14-24(13-16-6-9-29-15-16)7-8-28-23(19)22(12-18)27-3/h4-6,9-12,15H,7-8,13-14H2,1-3H3
• InChIKey: ZMKFVMNSZXSTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,4-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): 2.4781988
• LogD (pH = 7.4): 4.016194
• Log P: 4.264573
• Molar Refractivity: 115.3391 cm^3
• Polarizability: 45.901978 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: 4.64
• LOG S: -3.72
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3