1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase ID: 550540
• Molecular Formular: C22H29N7O3
• Molecular Mass: 439.51076
• Monoisotopic Mass: 439.23318782
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCCn1c(nnn1)CN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H29N7O3/c1-31-16-4-5-19-17(13-16)18-14-28(8-6-20(18)23-19)22(30)3-2-7-29-21(24-25-26-29)15-27-9-11-32-12-10-27/h4-5,13,23H,2-3,6-12,14-15H2,1H3
• InChIKey: DUOLIRKHKWWRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• Synonyms: 8-methoxy-2-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842883
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.14133473
• LogD (pH = 7.4): 0.18895112
• Log P: 0.18959326
• Molar Refractivity: 133.0932 cm^3
• Polarizability: 46.778423 Å^3
• Polar Surface Area: 101.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.48
• LOG S: -2.54
• Polar Surface Area: 101.4 Å^2
• Rotatable Bonds: 6