5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 391540
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: c1(sc(C(=O)NC)cc1)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1ccc(s1)C(=O)NC
• InChI: InChI=1S/C15H16N2O2S/c1-17-15(18)13-6-5-12(20-13)11-4-2-3-9-7-10(8-16)19-14(9)11/h2-6,10H,7-8,16H2,1H3,(H,17,18)
• InChIKey: RLUUUTRSMYOUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylthiophene-2-carboxamide
• Synonyms: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2161154
• LogD (pH = 7.4): -0.13078484
• Log P: 1.7493755
• Molar Refractivity: 79.2361 cm^3
• Polarizability: 31.54391 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.35
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3