4-methyl-1-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 858669
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C1(=O)N(CCN(Cc2c(C)cccc2)CC1)C
• Canonical SMILES: CN1CCN(CCC1=O)Cc1ccccc1C
• InChI: InChI=1S/C14H20N2O/c1-12-5-3-4-6-13(12)11-16-8-7-14(17)15(2)9-10-16/h3-6H,7-11H2,1-2H3
• InChIKey: ZCCSDBDYQZXZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-methyl-1-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-methyl-1-(2-methylbenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5533801
• LogD (pH = 7.4): 0.0704334
• Log P: 1.6119446
• Molar Refractivity: 70.0725 cm^3
• Polarizability: 26.993551 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.43
• LOG S: 0.21
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2