N-[2-(2,3-dichlorophenyl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 816545
• Molecular Formular: C16H22Cl2N2O
• Molecular Mass: 329.26468
• Monoisotopic Mass: 328.11091869
• SMILES: N1(C(C(=O)NCCc2c(c(Cl)ccc2)Cl)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O/c1-20-11-4-2-3-8-14(20)16(21)19-10-9-12-6-5-7-13(17)15(12)18/h5-7,14H,2-4,8-11H2,1H3,(H,19,21)
• InChIKey: YWJBBDKHGBAHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dichlorophenyl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dichlorophenyl)ethyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[2-(2,3-dichlorophenyl)ethyl]-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1012228
• LogD (pH = 7.4): 2.8733256
• Log P: 3.813001
• Molar Refractivity: 88.2571 cm^3
• Polarizability: 34.52102 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.53
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4