6-[(3-methoxyphenyl)methoxy]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 669866
• Molecular Formular: C24H33N3O4S
• Molecular Mass: 459.60152
• Monoisotopic Mass: 459.21917755
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C24H33N3O4S/c1-17(2)11-26-12-21(31-15-19-6-5-7-20(10-19)30-4)13-27(14-24(26)29)23(28)9-8-22-18(3)25-16-32-22/h5-7,10,16-17,21H,8-9,11-15H2,1-4H3
• InChIKey: GZTBUIQJCFGKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.446163
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.389006
• LogD (pH = 7.4): 2.389335
• Log P: 2.3893392
• Molar Refractivity: 124.5851 cm^3
• Polarizability: 48.317703 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.2
• LOG S: -3.02
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7