5-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 638225
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O3S/c21-20(25)18-8-7-17(27-18)15-5-3-9-23(15)19(24)13-22-10-11-26-16-6-2-1-4-14(16)12-22/h1-2,4,6-8,15H,3,5,9-13H2,(H2,21,25)
• InChIKey: VEKXXTDAOYPOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-[1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0779107
• LogD (pH = 7.4): 1.7676859
• Log P: 1.789838
• Molar Refractivity: 104.3713 cm^3
• Polarizability: 39.973682 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.46
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4