2-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-5-methoxy-1-methyl-1H-indole

• ChemBase ID: 677453
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-23-20-10-9-19(27-2)15-17(20)16-21(23)22(26)25-12-6-11-24(13-14-25)18-7-4-3-5-8-18/h9-10,15-16,18H,3-8,11-14H2,1-2H3
• InChIKey: FNFVQCKWQSVPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-5-methoxy-1-methyl-1H-indole
• IUPAC Traditional name: 2-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-5-methoxy-1-methylindole
• Synonyms: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-5-methoxy-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16828471
• LogD (pH = 7.4): 1.3953482
• Log P: 3.062356
• Molar Refractivity: 109.1834 cm^3
• Polarizability: 42.987976 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -4.16
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3