N-(4-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide

• ChemBase ID: 712810
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H27N3O2/c1-18(31)28-21-12-10-19(11-13-21)17-30-15-14-24-23-8-3-4-9-25(23)29-26(24)27(30)20-6-5-7-22(16-20)32-2/h3-13,16,27,29H,14-15,17H2,1-2H3,(H,28,31)
• InChIKey: DSQAQLYBYFTLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[1-(3-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6236537
• LogD (pH = 7.4): 4.5218854
• Log P: 4.5620465
• Molar Refractivity: 129.0959 cm^3
• Polarizability: 50.251587 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.51
• LOG S: -5.52
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4