N-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase ID: 823456
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-3-9-24(15-7-5-4-6-8-15)12-18-14(2)27-21(23-18)16-10-19-20(11-17(16)22)26-13-25-19/h1,10-11,15H,4-9,12-13H2,2H3
• InChIKey: NOFWQVFDOYUOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC Traditional name: N-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• Synonyms: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1688325
• LogD (pH = 7.4): 3.8925602
• Log P: 4.4169693
• Molar Refractivity: 114.2053 cm^3
• Polarizability: 40.81577 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.73
• LOG S: -3.79
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 6