6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 332371
• Molecular Formular: C20H29N5O4S2
• Molecular Mass: 467.60536
• Monoisotopic Mass: 467.16609643
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C(=O)CSc2sc(nn2)C)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C20H29N5O4S2/c1-12(2)6-24-7-16(28-10-17-13(3)23-29-14(17)4)8-25(9-18(24)26)19(27)11-30-20-22-21-15(5)31-20/h12,16H,6-11H2,1-5H3
• InChIKey: CQPOEOLWBNQUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 18.6392
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6147577
• LogD (pH = 7.4): 0.61479485
• Log P: 0.6147953
• Molar Refractivity: 121.8948 cm^3
• Polarizability: 45.810318 Å^3
• Polar Surface Area: 101.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 2.92
• LOG S: -3.2
• Polar Surface Area: 101.66 Å^2