(3S)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-N,N-dimethylazepan-3-amine

• ChemBase ID: 699818
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C18H23ClN2O3/c1-20(2)14-6-4-5-7-21(11-14)18(22)16-9-12-8-13(19)10-15(23-3)17(12)24-16/h8-10,14H,4-7,11H2,1-3H3/t14-/m0/s1
• InChIKey: HGGANRICHMQLMP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47487682
• LogD (pH = 7.4): 1.1190248
• Log P: 2.725514
• Molar Refractivity: 94.7477 cm^3
• Polarizability: 37.47261 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.42
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3