4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 865826
• Molecular Formular: C23H24FNO3S
• Molecular Mass: 413.5049632
• Monoisotopic Mass: 413.14609285
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1F)OC)c1ccc(s1)C
• InChI: InChI=1S/C23H24FNO3S/c1-15-4-7-22(29-15)17-10-18-14-25(8-9-28-23(18)21(11-17)27-3)13-16-5-6-19(26-2)12-20(16)24/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: DZTXROLSSRAPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-fluoro-4-methoxybenzyl)-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3104844
• LogD (pH = 7.4): 5.1713176
• Log P: 5.2075133
• Molar Refractivity: 113.9327 cm^3
• Polarizability: 44.79811 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.9
• LOG S: -5.01
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3