3-(1,3-benzothiazol-2-yl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 660599
• Molecular Formular: C23H20N4O2S
• Molecular Mass: 416.4955
• Monoisotopic Mass: 416.1306969
• SMILES: n1c(sc2c1cccc2)CCC(=O)NCC1Oc2c(c3cncnc3)cccc2C1
• Canonical SMILES: O=C(CCc1nc2c(s1)cccc2)NCC1Oc2c(C1)cccc2c1cncnc1
• InChI: InChI=1S/C23H20N4O2S/c28-21(8-9-22-27-19-6-1-2-7-20(19)30-22)26-13-17-10-15-4-3-5-18(23(15)29-17)16-11-24-14-25-12-16/h1-7,11-12,14,17H,8-10,13H2,(H,26,28)
• InChIKey: KAVODIHXTVXSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9454324
• LogD (pH = 7.4): 2.9455514
• Log P: 2.9455528
• Molar Refractivity: 114.5141 cm^3
• Polarizability: 46.593994 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -5.74
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6