N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 832967
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H21NO4S/c1-12-16-4-3-15(23-2)8-17(16)24-18(12)19(22)20-9-14(10-21)7-13-5-6-25-11-13/h3-6,8,11,14,21H,7,9-10H2,1-2H3,(H,20,22)
• InChIKey: QDVKPXHQFNZGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -4.67

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.937504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6904328
• LogD (pH = 7.4): 2.6904328
• Log P: 2.6904328
• Molar Refractivity: 97.632 cm^3
• Polarizability: 38.06099 Å^3
• Polar Surface Area: 71.7 Å^2