1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 344696
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCCN(CC1)C1CCCC1)OC
• InChI: InChI=1S/C20H30N2O3/c1-24-18-8-9-19(25-2)16(14-18)15-20(23)22-11-5-10-21(12-13-22)17-6-3-4-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3
• InChIKey: AFQJTIGTJPTQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
• Synonyms: 1-cyclopentyl-4-[(2,5-dimethoxyphenyl)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.020073
• LogD (pH = 7.4): 0.556858
• Log P: 2.1978424
• Molar Refractivity: 99.2363 cm^3
• Polarizability: 38.735073 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.36
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5