(2R)-N-(1,3-dihydro-2-benzofuran-5-yl)-2-methylpiperazine-1-carboxamide

• ChemBase ID: 491687
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C(=O)(N1[C@@H](CNCC1)C)Nc1cc2c(cc1)COC2
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C14H19N3O2/c1-10-7-15-4-5-17(10)14(18)16-13-3-2-11-8-19-9-12(11)6-13/h2-3,6,10,15H,4-5,7-9H2,1H3,(H,16,18)/t10-/m1/s1
• InChIKey: ICTMVHVLINASKZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(1,3-dihydro-2-benzofuran-5-yl)-2-methylpiperazine-1-carboxamide
• IUPAC Traditional name: (2R)-N-(1,3-dihydro-2-benzofuran-5-yl)-2-methylpiperazine-1-carboxamide
• Synonyms: (2R)-N-(1,3-dihydro-2-benzofuran-5-yl)-2-methylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5484078
• LogD (pH = 7.4): 0.18064198
• Log P: 0.8324135
• Molar Refractivity: 74.687 cm^3
• Polarizability: 28.144491 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.52
• LOG S: -1.55
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1