N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 578244
• Molecular Formular: C16H17NO3S
• Molecular Mass: 303.37608
• Monoisotopic Mass: 303.09291441
• SMILES: c1(C(=O)N(Cc2sccc2)CCO)c2OCCc2ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc2c1OCC2)Cc1cccs1
• InChI: InChI=1S/C16H17NO3S/c18-8-7-17(11-13-4-2-10-21-13)16(19)14-5-1-3-12-6-9-20-15(12)14/h1-5,10,18H,6-9,11H2
• InChIKey: UBMFHWXRGZDQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-(2-thienylmethyl)-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.100708
• LogD (pH = 7.4): 2.100708
• Log P: 2.100708
• Molar Refractivity: 82.4974 cm^3
• Polarizability: 31.127594 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -2.85
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5