N-[(2-chlorophenyl)methyl]-3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propanamide

• ChemBase ID: 653675
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: N1(CCC(=O)NCc2c(Cl)cccc2)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-26-19-7-6-16-8-11-24(12-9-17(16)14-19)13-10-21(25)23-15-18-4-2-3-5-20(18)22/h2-7,14H,8-13,15H2,1H3,(H,23,25)
• InChIKey: PFHSSGFJHYZQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
• Synonyms: N-(2-chlorobenzyl)-3-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.856883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29044324
• LogD (pH = 7.4): 1.8256105
• Log P: 3.5457683
• Molar Refractivity: 106.0488 cm^3
• Polarizability: 40.88316 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -5.34
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6