1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 520541
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C18H23ClN2O3/c1-20(2)14-5-4-7-21(8-6-14)18(22)16-10-12-9-13(19)11-15(23-3)17(12)24-16/h9-11,14H,4-8H2,1-3H3
• InChIKey: GUMBXKKVIQPPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0958662
• LogD (pH = 7.4): -0.023966236
• Log P: 2.340905
• Molar Refractivity: 95.0121 cm^3
• Polarizability: 37.472614 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: 1.76
• LOG S: -3.26
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3