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

• ChemBase ID: 478441
• Molecular Formular: C22H30N4O4S2
• Molecular Mass: 478.628
• Monoisotopic Mass: 478.17084746
• SMILES: N1(C(=O)CN(C(=O)CSc2sc(nn2)C)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C22H30N4O4S2/c1-15(2)9-25-10-19(30-13-17-6-5-7-18(8-17)29-4)11-26(12-20(25)27)21(28)14-31-22-24-23-16(3)32-22/h5-8,15,19H,9-14H2,1-4H3
• InChIKey: GFZLLFXUYDRFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.576103
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7616448
• LogD (pH = 7.4): 1.7616471
• Log P: 1.7616472
• Molar Refractivity: 127.1748 cm^3
• Polarizability: 48.737194 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.81
• LOG S: -3.59
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7