1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 841616
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(ncc(s1)CN1CCC(=O)NCC1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H21N3O2S/c1-12-9-18-16(21)7-8-20(12)11-13-10-19-17(23-13)14-5-3-4-6-15(14)22-2/h3-6,10,12H,7-9,11H2,1-2H3,(H,18,21)
• InChIKey: ZKRAWDKSXSIOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.34
• LOG S: -2.76
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.48095936
• LogD (pH = 7.4): 1.278566
• Log P: 1.9497534
• Molar Refractivity: 101.1107 cm^3
• Polarizability: 35.79861 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.946606
• H Acceptors: 4
• H Donor: 1