1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 841630
• Molecular Formular: C23H24N4O4S
• Molecular Mass: 452.52606
• Monoisotopic Mass: 452.15182627
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1scnc1
• InChI: InChI=1S/C23H24N4O4S/c1-30-19-6-4-17(5-7-19)11-26-12-20(31-15-18-3-2-8-24-9-18)13-27(14-22(26)28)23(29)21-10-25-16-32-21/h2-10,16,20H,11-15H2,1H3
• InChIKey: YRRCFJXWRHTLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.387512
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0355805
• LogD (pH = 7.4): 1.094907
• Log P: 1.0957325
• Molar Refractivity: 119.8987 cm^3
• Polarizability: 45.872814 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.14
• LOG S: -2.3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6