2-benzyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-benzoxazole

• ChemBase ID: 453168
• Molecular Formular: C26H21N3O2
• Molecular Mass: 407.46384
• Monoisotopic Mass: 407.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc3nc(oc3cc1)Cc1ccccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C26H21N3O2/c30-26(29-13-12-20-19-8-4-5-9-21(19)27-23(20)16-29)18-10-11-24-22(15-18)28-25(31-24)14-17-6-2-1-3-7-17/h1-11,15,27H,12-14,16H2
• InChIKey: NYKBPGSGTOYGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-benzyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-benzoxazole
• Synonyms: 2-[(2-benzyl-1,3-benzoxazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3583865
• LogD (pH = 7.4): 4.358387
• Log P: 4.358387
• Molar Refractivity: 119.6437 cm^3
• Polarizability: 47.661873 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -6.74
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3