N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 608180
• Molecular Formular: C18H24N2OS
• Molecular Mass: 316.46096
• Monoisotopic Mass: 316.1609344
• SMILES: c1(CN(C(=O)CCc2ccncc2)C(CC)C)c(ccs1)C
• Canonical SMILES: CCC(N(C(=O)CCc1ccncc1)Cc1sccc1C)C
• InChI: InChI=1S/C18H24N2OS/c1-4-15(3)20(13-17-14(2)9-12-22-17)18(21)6-5-16-7-10-19-11-8-16/h7-12,15H,4-6,13H2,1-3H3
• InChIKey: XSMWSGHAXASUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yl)-N-(sec-butyl)propanamide
• Synonyms: N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8084154
• LogD (pH = 7.4): 3.9232402
• Log P: 3.924981
• Molar Refractivity: 91.6604 cm^3
• Polarizability: 35.3678 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.03
• LOG S: -2.79
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7