4-(2-methylpropyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 480630
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: N1(C(=O)CCN(Cc2sccc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)Cc1cccs1)C
• InChI: InChI=1S/C14H22N2OS/c1-12(2)10-16-8-7-15(6-5-14(16)17)11-13-4-3-9-18-13/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: GCJDMAGEFGJPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(2-methylpropyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-isobutyl-1-(2-thienylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.088009596
• LogD (pH = 7.4): 1.7892343
• Log P: 2.2557077
• Molar Refractivity: 75.6654 cm^3
• Polarizability: 29.397717 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -0.89
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3