(2R)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one

• ChemBase ID: 556954
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)[C@@H](Cc2occc2)N)CC1
• Canonical SMILES: O=C([C@@H](Cc1ccco1)N)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4O2S/c19-14(12-13-4-3-11-24-13)17(23)21-7-9-22(10-8-21)18-20-15-5-1-2-6-16(15)25-18/h1-6,11,14H,7-10,12,19H2/t14-/m1/s1
• InChIKey: GHHCAWMLKPZQCJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
• Synonyms: (2R)-1-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-3-(2-furyl)-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06302517
• LogD (pH = 7.4): 1.6119041
• Log P: 2.1122854
• Molar Refractivity: 96.3258 cm^3
• Polarizability: 38.10503 Å^3
• Polar Surface Area: 75.6 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: 1.91
• LOG S: -3.43
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4