methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine

• ChemBase ID: 859754
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1c(noc1C)CN(CC1=CC[C@@H](C(=C)C)CC1)C
• Canonical SMILES: CN(Cc1noc(n1)C)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C15H23N3O/c1-11(2)14-7-5-13(6-8-14)9-18(4)10-15-16-12(3)19-17-15/h5,14H,1,6-10H2,2-4H3/t14-/m1/s1
• InChIKey: OOBOUTBGBFEPRX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• IUPAC Traditional name: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• Synonyms: 1-[(4S)-4-isopropenylcyclohex-1-en-1-yl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.231165
• LogD (pH = 7.4): 2.808562
• Log P: 2.8242407
• Molar Refractivity: 79.1619 cm^3
• Polarizability: 29.609344 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -2.6
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5