1-(4-methoxy-2,3-dimethylphenyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 411029
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c12C(N(C(=O)c3oc(cc3)COC)CCc1c1c([nH]2)cccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1c1ccc(c(c1C)C)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H28N2O4/c1-16-17(2)23(32-4)12-10-19(16)26-25-21(20-7-5-6-8-22(20)28-25)13-14-29(26)27(30)24-11-9-18(33-24)15-31-3/h5-12,26,28H,13-15H2,1-4H3
• InChIKey: NKFSAXQOYFHMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-2,3-dimethylphenyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(4-methoxy-2,3-dimethylphenyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(4-methoxy-2,3-dimethylphenyl)-2-[5-(methoxymethyl)-2-furoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5637994
• LogD (pH = 7.4): 4.5637994
• Log P: 4.5637994
• Molar Refractivity: 128.4799 cm^3
• Polarizability: 49.62684 Å^3
• Polar Surface Area: 67.7 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: 4.4
• LOG S: -6.17
• Polar Surface Area: 67.7 Å^2
• Rotatable Bonds: 3