3-{[(2S,5R)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}oxolan-2-yl]methyl}-N,N-dimethylbenzamide

• ChemBase ID: 593830
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C(=O)(c1cc(C[C@H]2O[C@@H](CN(Cc3cocc3)C)CC2)ccc1)N(C)C
• Canonical SMILES: CN(Cc1cocc1)C[C@H]1CC[C@H](O1)Cc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C21H28N2O3/c1-22(2)21(24)18-6-4-5-16(11-18)12-19-7-8-20(26-19)14-23(3)13-17-9-10-25-15-17/h4-6,9-11,15,19-20H,7-8,12-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: KVABITYYBJRLIZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,5R)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}oxolan-2-yl]methyl}-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-{[(2S,5R)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}oxolan-2-yl]methyl}-N,N-dimethylbenzamide
• Synonyms: 3-[((2S*,5R*)-5-{[(3-furylmethyl)(methyl)amino]methyl}tetrahydrofuran-2-yl)methyl]-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4149076
• LogD (pH = 7.4): 2.1742747
• Log P: 2.8443708
• Molar Refractivity: 103.2784 cm^3
• Polarizability: 39.439686 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -3.04
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7