N-{[1-(phenoxymethyl)cyclopropyl]methyl}thian-4-amine

• ChemBase ID: 617895
• Molecular Formular: C16H23NOS
• Molecular Mass: 277.42492
• Monoisotopic Mass: 277.15003536
• SMILES: C1(CC1)(CNC1CCSCC1)COc1ccccc1
• Canonical SMILES: S1CCC(CC1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C16H23NOS/c1-2-4-15(5-3-1)18-13-16(8-9-16)12-17-14-6-10-19-11-7-14/h1-5,14,17H,6-13H2
• InChIKey: FWUXEZWWSKLRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(phenoxymethyl)cyclopropyl]methyl}thian-4-amine
• IUPAC Traditional name: N-{[1-(phenoxymethyl)cyclopropyl]methyl}thian-4-amine
• Synonyms: N-{[1-(phenoxymethyl)cyclopropyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35694724
• LogD (pH = 7.4): 0.17044133
• Log P: 2.8717403
• Molar Refractivity: 81.5212 cm^3
• Polarizability: 32.56901 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -2.82