4-benzyl-3-ethyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 408370
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nccs1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C18H23N3OS/c1-2-16-13-20(14-17-19-9-11-23-17)10-8-18(22)21(16)12-15-6-4-3-5-7-15/h3-7,9,11,16H,2,8,10,12-14H2,1H3
• InChIKey: AFIIHTUGXPLUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3402011
• LogD (pH = 7.4): 2.4267883
• Log P: 2.494053
• Molar Refractivity: 93.1221 cm^3
• Polarizability: 36.272358 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.7
• LOG S: -4.76
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5