N-[3-(furan-2-yl)-3-phenylpropyl]thian-4-amine

• ChemBase ID: 347217
• Molecular Formular: C18H23NOS
• Molecular Mass: 301.44632
• Monoisotopic Mass: 301.15003536
• SMILES: c1(occc1)C(c1ccccc1)CCNC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C18H23NOS/c1-2-5-15(6-3-1)17(18-7-4-12-20-18)8-11-19-16-9-13-21-14-10-16/h1-7,12,16-17,19H,8-11,13-14H2
• InChIKey: XPEKOMLODONQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-phenylpropyl]thian-4-amine
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-phenylpropyl]thian-4-amine
• Synonyms: N-[3-(2-furyl)-3-phenylpropyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.29026228
• LogD (pH = 7.4): 0.7787045
• Log P: 3.5206008
• Molar Refractivity: 90.2266 cm^3
• Polarizability: 35.32098 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -3.17
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 6