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

• ChemBase ID: 669999
• Molecular Formular: C14H23NO2S
• Molecular Mass: 269.40292
• Monoisotopic Mass: 269.14494998
• SMILES: c1(c(ccs1)C)CN(C(=O)CCOC)CCCC
• Canonical SMILES: CCCCN(C(=O)CCOC)Cc1sccc1C
• InChI: InChI=1S/C14H23NO2S/c1-4-5-8-15(14(16)6-9-17-3)11-13-12(2)7-10-18-13/h7,10H,4-6,8-9,11H2,1-3H3
• InChIKey: BQILDZRUGJOOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.95463
• LogD (pH = 7.4): 2.95463
• Log P: 2.95463
• Molar Refractivity: 75.8294 cm^3
• Polarizability: 29.214325 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -3.74
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8