N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 522003
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C20H20FN3O3/c1-24(10-18-22-15-7-6-14(21)9-16(15)23-18)20(25)13-8-12-4-3-5-17(26-2)19(12)27-11-13/h3-7,9,13H,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: NFXHQJMVEFFBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-8-methoxy-N-methyl-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.3856585
• Log P: 2.3880217
• Molar Refractivity: 97.663 cm^3
• Polarizability: 38.62062 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.069265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2382321

供应商提供(Chembridge)

• Log P: 2.64
• LOG S: -4.15
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1