4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 533484
• Molecular Formular: C26H30N4O4S
• Molecular Mass: 494.6058
• Monoisotopic Mass: 494.19877646
• SMILES: c1(CC(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C26H30N4O4S/c1-18-24(35-19(2)28-18)11-25(31)30-15-23(34-17-21-5-4-10-27-12-21)14-29(26(32)16-30)13-20-6-8-22(33-3)9-7-20/h4-10,12,23H,11,13-17H2,1-3H3
• InChIKey: MCXFBOPRFYQAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.40091
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2683051
• LogD (pH = 7.4): 1.3294836
• Log P: 1.3303328
• Molar Refractivity: 132.9823 cm^3
• Polarizability: 51.407284 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.85
• LOG S: -3.52
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7