methyl 3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)benzoate

• ChemBase ID: 387136
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-25-20(24)17-8-5-7-16(15-17)19(23)22-12-6-11-21(13-14-22)18-9-3-2-4-10-18/h5,7-8,15,18H,2-4,6,9-14H2,1H3
• InChIKey: XGRIVWHSVJOHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)benzoate
• Synonyms: methyl 3-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.20864081
• LogD (pH = 7.4): 1.3949124
• Log P: 2.981065
• Molar Refractivity: 98.8848 cm^3
• Polarizability: 37.904827 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -4.31
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4