methyl 5-[(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamido)methyl]furan-2-carboxylate

• ChemBase ID: 453085
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H21N3O4/c1-26-20(25)18-7-6-13(27-18)10-21-19(24)12-23-9-8-15-14-4-2-3-5-16(14)22-17(15)11-23/h2-7,22H,8-12H2,1H3,(H,21,24)
• InChIKey: MAYGQVFYJCDEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamido)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[(2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamido)methyl]furan-2-carboxylate
• Synonyms: methyl 5-{[(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylacetyl)amino]methyl}-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4550498
• LogD (pH = 7.4): 1.5744522
• Log P: 1.5762088
• Molar Refractivity: 100.5841 cm^3
• Polarizability: 39.38847 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -3.87
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6