methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 318766
• Molecular Formular: C22H24N4O6
• Molecular Mass: 440.44916
• Monoisotopic Mass: 440.16958451
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc2c(OCCO2)cc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc4c(c3)OCCO4)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C22H24N4O6/c1-26-20(22(28)30-3)19(25-18(27)12-29-2)15-9-14(11-24-21(15)26)23-10-13-4-5-16-17(8-13)32-7-6-31-16/h4-5,8-9,11,23H,6-7,10,12H2,1-3H3,(H,25,27)
• InChIKey: GRIMFNSDPOVEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 2
• Log P: 2.61
• LOG S: -5.39
• Polar Surface Area: 112.94 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.762453
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7838509
• LogD (pH = 7.4): 1.7926295
• Log P: 1.7929242
• Molar Refractivity: 118.8199 cm^3
• Polarizability: 44.52063 Å^3
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 8