4-[(4-methoxyphenyl)methyl]-1-(1-methylcyclohexanecarbonyl)-1,4-diazepan-5-one

• ChemBase ID: 652959
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCN(C(=O)C2(C)CCCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-21(11-4-3-5-12-21)20(25)22-13-10-19(24)23(15-14-22)16-17-6-8-18(26-2)9-7-17/h6-9H,3-5,10-16H2,1-2H3
• InChIKey: MYBQWQHQUYXQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)methyl]-1-(1-methylcyclohexanecarbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-methoxyphenyl)methyl]-1-(1-methylcyclohexanecarbonyl)-1,4-diazepan-5-one
• Synonyms: 4-(4-methoxybenzyl)-1-[(1-methylcyclohexyl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.83726
• LogD (pH = 7.4): 2.8372629
• Log P: 2.8372629
• Molar Refractivity: 101.4689 cm^3
• Polarizability: 39.584156 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: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -1.9
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3