N-cyclohexyl-3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propanamide

• ChemBase ID: 617872
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(CCC(=O)NC2CCCCC2)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-24-19-8-7-16-9-12-22(13-10-17(16)15-19)14-11-20(23)21-18-5-3-2-4-6-18/h7-8,15,18H,2-6,9-14H2,1H3,(H,21,23)
• InChIKey: HZHDCNZQFFQQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
• Synonyms: N-cyclohexyl-3-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.780069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2144897
• LogD (pH = 7.4): 1.3487434
• Log P: 3.016521
• Molar Refractivity: 97.6456 cm^3
• Polarizability: 37.908585 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.75
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5