7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 714990
• Molecular Formular: C27H30FNO4
• Molecular Mass: 451.5298032
• Monoisotopic Mass: 451.21588667
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c2)OC)OCCN(C1)C(Cc1c(F)cccc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(Cc1ccccc1F)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H30FNO4/c1-18(14-19-8-5-6-10-23(19)28)29-12-13-33-26-21(17-29)15-20(16-25(26)31-3)22-9-7-11-24(30-2)27(22)32-4/h5-11,15-16,18H,12-14,17H2,1-4H3
• InChIKey: LHBVKJBKKMAOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,3-dimethoxyphenyl)-4-[2-(2-fluorophenyl)-1-methylethyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8962636
• LogD (pH = 7.4): 4.6564994
• Log P: 5.3320694
• Molar Refractivity: 127.6235 cm^3
• Polarizability: 50.518623 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.59
• LOG S: -4.03
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4