methyl 3-(4-methylbenzamido)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 490569
• Molecular Formular: C27H25N3O4S
• Molecular Mass: 487.5701
• Monoisotopic Mass: 487.1565773
• SMILES: c1(c(c2c(s1)nc(CN1Cc3c(OCC1)cccc3)cc2)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1)C)ccc(n2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C27H25N3O4S/c1-17-7-9-18(10-8-17)25(31)29-23-21-12-11-20(28-26(21)35-24(23)27(32)33-2)16-30-13-14-34-22-6-4-3-5-19(22)15-30/h3-12H,13-16H2,1-2H3,(H,29,31)
• InChIKey: NOGCTXQVPSUBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methylbenzamido)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-3-[(4-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.146236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.192159
• LogD (pH = 7.4): 5.791538
• Log P: 5.8084283
• Molar Refractivity: 136.7052 cm^3
• Polarizability: 52.18589 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.79
• LOG S: -5.59
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5