(2S)-2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]propanamide

• ChemBase ID: 315124
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N[C@H](C(=O)N)C
• InChI: InChI=1S/C16H20N2O3/c1-4-5-11-6-7-13-12(8-11)9(2)14(21-13)16(20)18-10(3)15(17)19/h6-8,10H,4-5H2,1-3H3,(H2,17,19)(H,18,20)/t10-/m0/s1
• InChIKey: AOCSARLIRKFZRQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2824717
• LogD (pH = 7.4): 2.2824717
• Log P: 2.2824717
• Molar Refractivity: 80.4368 cm^3
• Polarizability: 31.487127 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -2.92
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 3