6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepan-2-one

• ChemBase ID: 861073
• Molecular Formular: C25H29N3O5S
• Molecular Mass: 483.57986
• Monoisotopic Mass: 483.18279204
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)Cc2sccc2)CC(=O)N(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)Cc1cccs1
• InChI: InChI=1S/C25H29N3O5S/c1-17-23(18(2)33-26-17)16-32-21-13-27(12-19-6-4-7-20(10-19)31-3)25(30)15-28(14-21)24(29)11-22-8-5-9-34-22/h4-10,21H,11-16H2,1-3H3
• InChIKey: VVAYFPHLQPNRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-(2-thienylacetyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.400896
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.110661
• LogD (pH = 7.4): 2.1106958
• Log P: 2.1106963
• Molar Refractivity: 129.1876 cm^3
• Polarizability: 49.2043 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.58
• LOG S: -2.4
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 7