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

• ChemBase ID: 489288
• Molecular Formular: C26H30N4O4S
• Molecular Mass: 494.6058
• Monoisotopic Mass: 494.19877646
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C26H30N4O4S/c1-19-24(35-18-28-19)9-10-25(31)30-15-23(34-17-20-6-5-8-22(12-20)33-2)14-29(26(32)16-30)13-21-7-3-4-11-27-21/h3-8,11-12,18,23H,9-10,13-17H2,1-2H3
• InChIKey: HCRUKMJBWQLSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.385515
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7152914
• LogD (pH = 7.4): 1.7330768
• Log P: 1.7333086
• Molar Refractivity: 132.7744 cm^3
• Polarizability: 51.48796 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: 2.91
• LOG S: -2.79
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8