N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide

• ChemBase ID: 497487
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H21N3O3/c1-12-6-7-16-15(8-12)18(23-22-16)20(24)21-10-13-9-14-4-3-5-17(25-2)19(14)26-11-13/h3-8,13H,9-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: WQBBGEGEONGBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.418973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9006329
• LogD (pH = 7.4): 2.8966484
• Log P: 2.900684
• Molar Refractivity: 99.6526 cm^3
• Polarizability: 38.671562 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.23
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4