3-[N-benzyl-1-(3-methoxy-5-methylthiophen-2-yl)formamido]propanamide

• ChemBase ID: 543816
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(C(=O)N(CCC(=O)N)Cc2ccccc2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N(Cc1ccccc1)CCC(=O)N)C
• InChI: InChI=1S/C17H20N2O3S/c1-12-10-14(22-2)16(23-12)17(21)19(9-8-15(18)20)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H2,18,20)
• InChIKey: ZEYPHRFIWFPAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-benzyl-1-(3-methoxy-5-methylthiophen-2-yl)formamido]propanamide
• IUPAC Traditional name: 3-[N-benzyl-1-(3-methoxy-5-methylthiophen-2-yl)formamido]propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-benzyl-3-methoxy-5-methylthiophene-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3048358
• LogD (pH = 7.4): 2.3048358
• Log P: 2.3048358
• Molar Refractivity: 90.558 cm^3
• Polarizability: 34.296352 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.55
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7