6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(2-methoxyethyl)-1,3-benzoxazole

• ChemBase ID: 510442
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cc3oc(nc3cc1)CCOC)C2
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C23H23N3O4/c1-28-10-8-22-25-20-5-3-14(11-21(20)30-22)23(27)26-9-7-19-17(13-26)16-12-15(29-2)4-6-18(16)24-19/h3-6,11-12,24H,7-10,13H2,1-2H3
• InChIKey: VUYKGPPOHCTMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(2-methoxyethyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(2-methoxyethyl)-1,3-benzoxazole
• Synonyms: 8-methoxy-2-{[2-(2-methoxyethyl)-1,3-benzoxazol-6-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.200563
• LogD (pH = 7.4): 2.2005658
• Log P: 2.2005658
• Molar Refractivity: 112.6482 cm^3
• Polarizability: 44.900597 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -4.98
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 3