6-methoxy-3-methyl-N-(2-oxoazepan-3-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 406826
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C17H20N2O4/c1-10-12-7-6-11(22-2)9-14(12)23-15(10)17(21)19-13-5-3-4-8-18-16(13)20/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: YXBVNBWFDDNTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-(2-oxoazepan-3-yl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-(2-oxoazepan-3-yl)-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-(2-oxoazepan-3-yl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.439476
• LogD (pH = 7.4): 1.4394758
• Log P: 1.439476
• Molar Refractivity: 84.9469 cm^3
• Polarizability: 33.366398 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.16
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 3