N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide

• ChemBase ID: 847746
• Molecular Formular: C17H25NO3S
• Molecular Mass: 323.4503
• Monoisotopic Mass: 323.15551467
• SMILES: c1(c(ccs1)C)CN(C(=O)CCC1C(=O)OCC1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCC1CCOC1=O)Cc1sccc1C
• InChI: InChI=1S/C17H25NO3S/c1-3-4-9-18(12-15-13(2)8-11-22-15)16(19)6-5-14-7-10-21-17(14)20/h8,11,14H,3-7,9-10,12H2,1-2H3
• InChIKey: TVNMUCAHNHMDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide
• IUPAC Traditional name: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide
• Synonyms: N-butyl-N-[(3-methyl-2-thienyl)methyl]-3-(2-oxotetrahydrofuran-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3765173
• LogD (pH = 7.4): 3.3765175
• Log P: 3.3765175
• Molar Refractivity: 87.7829 cm^3
• Polarizability: 34.10056 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.67
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8