[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 657242
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(noc2c1CCCC2)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H22N4O/c1-20(9-12-8-14(18-17-12)11-6-7-11)10-15-13-4-2-3-5-16(13)21-19-15/h8,11H,2-7,9-10H2,1H3,(H,17,18)
• InChIKey: FKGMCADDDYLIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0484843
• LogD (pH = 7.4): 2.3059623
• Log P: 2.3104675
• Molar Refractivity: 83.1551 cm^3
• Polarizability: 30.95945 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.35
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5