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

• ChemBase ID: 772097
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H29N3O/c1-16(28)25-18-11-9-17(10-12-18)15-27-14-13-20-19-7-5-6-8-21(19)26-22(20)23(27)24(2,3)4/h5-12,23,26H,13-15H2,1-4H3,(H,25,28)
• InChIKey: ZXRXZGRSZBBFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.350835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6974618
• LogD (pH = 7.4): 4.303276
• Log P: 4.617549
• Molar Refractivity: 116.1624 cm^3
• Polarizability: 45.527416 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.88
• LOG S: -4.77
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4