N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase ID: 342601
• Molecular Formular: C27H29FN2O4
• Molecular Mass: 464.5285632
• Monoisotopic Mass: 464.21113564
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCc1cc(c(cc1)OC)OC)cccc2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C27H29FN2O4/c1-32-24-12-11-19(15-25(24)33-2)16-29-27(31)13-14-30-17-20-7-3-6-10-23(20)34-26(18-30)21-8-4-5-9-22(21)28/h3-12,15,26H,13-14,16-18H2,1-2H3,(H,29,31)
• InChIKey: WNEYHYXCLMQDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• Synonyms: N-(3,4-dimethoxybenzyl)-3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6171649
• LogD (pH = 7.4): 3.3774383
• Log P: 4.0532484
• Molar Refractivity: 128.636 cm^3
• Polarizability: 49.76873 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -4.94
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6