1-[3-(3-methoxyphenyl)benzoyl]azepan-4-amine

• ChemBase ID: 667676
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(N1CCC(N)CCC1)c1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)N1CCCC(CC1)N
• InChI: InChI=1S/C20H24N2O2/c1-24-19-9-3-6-16(14-19)15-5-2-7-17(13-15)20(23)22-11-4-8-18(21)10-12-22/h2-3,5-7,9,13-14,18H,4,8,10-12,21H2,1H3
• InChIKey: FFZBYEZGJVDHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenyl)benzoyl]azepan-4-amine
• IUPAC Traditional name: 1-[3-(3-methoxyphenyl)benzoyl]azepan-4-amine
• Synonyms: 1-[(3'-methoxy-3-biphenylyl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5297161
• LogD (pH = 7.4): 0.013604499
• Log P: 2.489333
• Molar Refractivity: 96.5556 cm^3
• Polarizability: 38.508934 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.27
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3