N-(cyclohex-3-en-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase ID: 509259
• Molecular Formular: C14H20N2S
• Molecular Mass: 248.387
• Monoisotopic Mass: 248.13471965
• SMILES: N(C1CC1)(Cc1nccs1)CC1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C14H20N2S/c1-2-4-12(5-3-1)10-16(13-6-7-13)11-14-15-8-9-17-14/h1-2,8-9,12-13H,3-7,10-11H2
• InChIKey: JSGDCXXYXBHPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-3-en-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-(cyclohex-3-en-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• Synonyms: (cyclohex-3-en-1-ylmethyl)cyclopropyl(1,3-thiazol-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39877555
• LogD (pH = 7.4): 2.1627526
• Log P: 2.864528
• Molar Refractivity: 73.2089 cm^3
• Polarizability: 28.186316 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.66
• LOG S: -3.13
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5