N-[4-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 467565
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C(=O)(NC(Cc1cscc1)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-3-4-18(22)21-17-7-5-15(6-8-17)12-19(23)20-14(2)11-16-9-10-24-13-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: KZESQWFSZPQYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-{[1-methyl-2-(3-thienyl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158459
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6206937
• LogD (pH = 7.4): 3.6206937
• Log P: 3.6206937
• Molar Refractivity: 99.0676 cm^3
• Polarizability: 37.545673 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.82
• LOG S: -4.12
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8