(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase ID: 565942
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: O1c2c(CC1CN(Cc1ncsc1)C)cccc2
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1cscn1
• InChI: InChI=1S/C14H16N2OS/c1-16(7-12-9-18-10-15-12)8-13-6-11-4-2-3-5-14(11)17-13/h2-5,9-10,13H,6-8H2,1H3
• InChIKey: GUMGVGPSUXDIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC Traditional name: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine
• Synonyms: (2,3-dihydro-1-benzofuran-2-ylmethyl)methyl(1,3-thiazol-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0963923
• LogD (pH = 7.4): 2.3047178
• Log P: 2.3986125
• Molar Refractivity: 72.8189 cm^3
• Polarizability: 28.29522 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -1.78
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4