6-[(3,5-dimethoxyphenyl)methoxy]-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 549155
• Molecular Formular: C24H33N3O6
• Molecular Mass: 459.53532
• Monoisotopic Mass: 459.23693579
• SMILES: c1(CC(=O)N2CC(=O)N(CC(C2)OCc2cc(cc(c2)OC)OC)C(C)C)c(onc1C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)Cc2c(C)noc2C)cc(c1)OC
• InChI: InChI=1S/C24H33N3O6/c1-15(2)27-12-21(32-14-18-7-19(30-5)9-20(8-18)31-6)11-26(13-24(27)29)23(28)10-22-16(3)25-33-17(22)4/h7-9,15,21H,10-14H2,1-6H3
• InChIKey: FWANRPZNXMTNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-isopropyl-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethoxybenzyl)oxy]-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-isopropyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.419962
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0890061
• LogD (pH = 7.4): 1.0890529
• Log P: 1.0890535
• Molar Refractivity: 123.3157 cm^3
• Polarizability: 47.16362 Å^3
• Polar Surface Area: 94.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.89
• LOG S: -2.12
• Polar Surface Area: 94.34 Å^2
• Rotatable Bonds: 5