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

• ChemBase ID: 577560
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: c1(c(c2c(s1)nc(CN1Cc3c(OCC1)cccc3)cc2)NC(=O)CC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC1CCCC1)ccc(n2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C26H29N3O4S/c1-32-26(31)24-23(28-22(30)14-17-6-2-3-7-17)20-11-10-19(27-25(20)34-24)16-29-12-13-33-21-9-5-4-8-18(21)15-29/h4-5,8-11,17H,2-3,6-7,12-16H2,1H3,(H,28,30)
• InChIKey: QHANNNOACNNSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6791925
• LogD (pH = 7.4): 5.281348
• Log P: 5.2983675
• Molar Refractivity: 132.1698 cm^3
• Polarizability: 51.17812 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.89
• LOG S: -5.16
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6