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

• ChemBase ID: 421721
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc3nc(oc3cc2)CCCC)C1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O2/c1-2-3-8-22-25-20-13-15(9-10-21(20)28-22)23(27)26-12-11-19-17(14-26)16-6-4-5-7-18(16)24-19/h4-7,9-10,13,24H,2-3,8,11-12,14H2,1H3
• InChIKey: VLXCWMTWCMBLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8850176
• LogD (pH = 7.4): 3.885019
• Log P: 3.885019
• Molar Refractivity: 108.8611 cm^3
• Polarizability: 43.57229 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -5.98
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4