5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-indazole

• ChemBase ID: 411918
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: n1n(c2c(c1)cc(CC1Cc3c(OC1)cccc3)cc2)C
• Canonical SMILES: Cn1ncc2c1ccc(c2)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H18N2O/c1-20-17-7-6-13(9-16(17)11-19-20)8-14-10-15-4-2-3-5-18(15)21-12-14/h2-7,9,11,14H,8,10,12H2,1H3
• InChIKey: UHEQSQGXCWFKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-indazole
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methylindazole
• Synonyms: 5-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6900947
• LogD (pH = 7.4): 3.690115
• Log P: 3.6901152
• Molar Refractivity: 94.8305 cm^3
• Polarizability: 33.202114 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.49
• LOG S: -5.07
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2