N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 428686
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: c1(scc2c1CCCC2)C(=O)NCC1Oc2c(cc(c3cncnc3)cc2)C1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC1Cc2c(O1)ccc(c2)c1cncnc1
• InChI: InChI=1S/C22H21N3O2S/c26-22(21-19-4-2-1-3-15(19)12-28-21)25-11-18-8-16-7-14(5-6-20(16)27-18)17-9-23-13-24-10-17/h5-7,9-10,12-13,18H,1-4,8,11H2,(H,25,26)
• InChIKey: GTPXHZRVOZURPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-{[5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.862693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8800929
• LogD (pH = 7.4): 3.8801177
• Log P: 3.880118
• Molar Refractivity: 109.7377 cm^3
• Polarizability: 42.516914 Å^3
• Polar Surface Area: 64.11 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: 3.88
• LOG S: -6.18
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4