N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 788912
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C16H20N2O3/c1-10-3-4-12-11(2)14(21-13(12)7-10)15(19)18-9-16(20)5-6-17-8-16/h3-4,7,17,20H,5-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: RGXNKJYWUVPUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96666
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2623365
• LogD (pH = 7.4): -1.8553852
• Log P: 0.97099465
• Molar Refractivity: 80.307 cm^3
• Polarizability: 31.695742 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.62
• LOG S: -2.69
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3