methyl 3-benzamido-5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 406388
• Molecular Formular: C28H26N6O4S
• Molecular Mass: 542.60884
• Monoisotopic Mass: 542.17362434
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc2c(nsn2)cc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C28H26N6O4S/c1-37-28(36)25-24(31-27(35)18-6-3-2-4-7-18)21-13-19(15-30-26(21)34(25)16-20-8-5-11-38-20)29-14-17-9-10-22-23(12-17)33-39-32-22/h2-4,6-7,9-10,12-13,15,20,29H,5,8,11,14,16H2,1H3,(H,31,35)
• InChIKey: KIHWMJVNXHUUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-3-(benzoylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082287
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.8623424
• LogD (pH = 7.4): 4.8702044
• Log P: 4.8703055
• Molar Refractivity: 150.8167 cm^3
• Polarizability: 57.14789 Å^3
• Polar Surface Area: 120.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.6
• LOG S: -7.89
• Polar Surface Area: 120.26 Å^2
• Rotatable Bonds: 8