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

• ChemBase ID: 317937
• Molecular Formular: C27H29FN2O3
• Molecular Mass: 448.5291632
• Monoisotopic Mass: 448.21622102
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N(Cc1ccccc1)CCO)cccc2)c1c(F)cccc1
• Canonical SMILES: OCCN(C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C27H29FN2O3/c28-24-12-6-5-11-23(24)26-20-29(19-22-10-4-7-13-25(22)33-26)15-14-27(32)30(16-17-31)18-21-8-2-1-3-9-21/h1-13,26,31H,14-20H2
• InChIKey: DMHKJYBCGLXXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4243128
• LogD (pH = 7.4): 3.1896577
• Log P: 3.9021652
• Molar Refractivity: 126.8986 cm^3
• Polarizability: 49.030045 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.85
• LOG S: -4.42
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8