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

• ChemBase ID: 546555
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)C)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCCN(CC1)C(=O)C)C
• InChI: InChI=1S/C21H29N3O3/c1-14-15(2)20(26-5)8-7-18(14)21-22-19(16(3)27-21)13-23-9-6-10-24(12-11-23)17(4)25/h7-8H,6,9-13H2,1-5H3
• InChIKey: MFGYXXFUOZXAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66178215
• LogD (pH = 7.4): 2.0216246
• Log P: 2.1654825
• Molar Refractivity: 116.7715 cm^3
• Polarizability: 41.127342 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -4.62
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4