2-[2-(furan-2-yl)azepane-1-carbonyl]-5-methoxy-1-methyl-1H-indole

• ChemBase ID: 360189
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H24N2O3/c1-22-17-10-9-16(25-2)13-15(17)14-19(22)21(24)23-11-5-3-4-7-18(23)20-8-6-12-26-20/h6,8-10,12-14,18H,3-5,7,11H2,1-2H3
• InChIKey: ARNHZRHOQMKDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-2-yl)azepane-1-carbonyl]-5-methoxy-1-methyl-1H-indole
• IUPAC Traditional name: 2-[2-(furan-2-yl)azepane-1-carbonyl]-5-methoxy-1-methylindole
• Synonyms: 2-{[2-(2-furyl)azepan-1-yl]carbonyl}-5-methoxy-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Log P: 3.4954278
• Molar Refractivity: 100.6704 cm^3
• Polarizability: 39.422756 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4954276
• LogD (pH = 7.4): 3.4954278

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -3.99
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0