5-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methoxy-1-benzofuran-2-carboxamide

• ChemBase ID: 526508
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: o1c(cc2c1c(cc(c2)Cl)OC)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc2c(o1)c(OC)cc(c2)Cl
• InChI: InChI=1S/C18H23ClN2O4/c1-24-15-10-13(19)8-12-9-16(25-17(12)15)18(23)20-5-7-21-6-3-2-4-14(21)11-22/h8-10,14,22H,2-7,11H2,1H3,(H,20,23)
• InChIKey: UUYMIKMNIKXPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methoxy-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methoxy-1-benzofuran-2-carboxamide
• Synonyms: 5-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methoxy-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.592006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40186343
• LogD (pH = 7.4): 1.3127087
• Log P: 1.8117359
• Molar Refractivity: 96.1433 cm^3
• Polarizability: 38.111362 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.91
• LOG S: -4.36
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6