1-{6-hydroxy-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 505151
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: COc1c(CN2CCN(CC(C2)O)C(=O)C)cc(cc1C)C
• InChI: InChI=1S/C17H26N2O3/c1-12-7-13(2)17(22-4)15(8-12)9-18-5-6-19(14(3)20)11-16(21)10-18/h7-8,16,21H,5-6,9-11H2,1-4H3
• InChIKey: ORWSPTKUQRWROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-hydroxy-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-hydroxy-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-acetyl-4-(2-methoxy-3,5-dimethylbenzyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.66801864
• LogD (pH = 7.4): 0.92617464
• Log P: 1.227493
• Molar Refractivity: 87.4301 cm^3
• Polarizability: 33.730812 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.64
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3