6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 859270
• Molecular Formular: C25H27N3O4S
• Molecular Mass: 465.56458
• Monoisotopic Mass: 465.17222736
• SMILES: N1(C(=O)c2ncsc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cscn1
• InChI: InChI=1S/C25H27N3O4S/c1-31-21-9-5-8-20(12-21)16-32-22-13-27(11-10-19-6-3-2-4-7-19)24(29)15-28(14-22)25(30)23-17-33-18-26-23/h2-9,12,17-18,22H,10-11,13-16H2,1H3
• InChIKey: CHEWOJCXOYWDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(1,3-thiazol-4-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430573
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8554766
• LogD (pH = 7.4): 2.8554769
• Log P: 2.8554769
• Molar Refractivity: 126.6545 cm^3
• Polarizability: 48.57904 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.07
• LOG S: -3.81
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7