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

• ChemBase ID: 370510
• Molecular Formular: C26H30N4O4S2
• Molecular Mass: 526.6708
• Monoisotopic Mass: 526.17084746
• SMILES: N1(C(=O)CSc2sc(nn2)C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C26H30N4O4S2/c1-19-27-28-26(36-19)35-18-25(32)30-15-23(34-17-21-9-6-10-22(13-21)33-2)14-29(24(31)16-30)12-11-20-7-4-3-5-8-20/h3-10,13,23H,11-12,14-18H2,1-2H3
• InChIKey: NTUYQDXECJFOLB-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-phenylethyl)-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-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.576004
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.530476
• LogD (pH = 7.4): 2.5304782
• Log P: 2.5304782
• Molar Refractivity: 142.7982 cm^3
• Polarizability: 54.61469 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.45
• LOG S: -4.71
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9