N-[(1-ethyl-1H-indazol-3-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 751275
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1n(c2c(c1CNC(=O)C1Cc3c(OC1)cc(cc3)OC)cccc2)CC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C21H23N3O3/c1-3-24-19-7-5-4-6-17(19)18(23-24)12-22-21(25)15-10-14-8-9-16(26-2)11-20(14)27-13-15/h4-9,11,15H,3,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: DBDURUVXKITSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-indazol-3-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylindazol-3-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-indazol-3-yl)methyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.879393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5472326
• LogD (pH = 7.4): 2.5472367
• Log P: 2.5472367
• Molar Refractivity: 113.7699 cm^3
• Polarizability: 40.71324 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.22
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5