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

• ChemBase ID: 838617
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: N1(C(=O)CCN(CC1CC)Cc1sccc1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C19H24N2OS/c1-2-17-14-20(15-18-9-6-12-23-18)11-10-19(22)21(17)13-16-7-4-3-5-8-16/h3-9,12,17H,2,10-11,13-15H2,1H3
• InChIKey: KUGMJJSTCGCYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9977052
• LogD (pH = 7.4): 2.77127
• Log P: 3.6749752
• Molar Refractivity: 95.4766 cm^3
• Polarizability: 37.15158 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.56
• LOG S: -4.64
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5