N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 532910
• Molecular Formular: C27H31FN2O4
• Molecular Mass: 466.5444432
• Monoisotopic Mass: 466.2267857
• SMILES: c12c(CN(CCC(=O)NCCC(c3occc3)c3ccc(cc3)F)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCCC(c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN2O4/c1-19-17-30(18-21-7-10-23(32-2)16-26(21)34-19)14-12-27(31)29-13-11-24(25-4-3-15-33-25)20-5-8-22(28)9-6-20/h3-10,15-16,19,24H,11-14,17-18H2,1-2H3,(H,29,31)
• InChIKey: VBPXCVHWHAIKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5541835
• LogD (pH = 7.4): 3.3129828
• Log P: 3.9796004
• Molar Refractivity: 128.7763 cm^3
• Polarizability: 49.650352 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.96
• LOG S: -6.19
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8