N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 567864
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: n1c(csc1)CCNC1Cc2c(OC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(CO2)NCCc1cscn1
• InChI: InChI=1S/C14H16N2OS/c1-2-4-14-11(3-1)7-13(8-17-14)15-6-5-12-9-18-10-16-12/h1-4,9-10,13,15H,5-8H2
• InChIKey: RXMNXHWECZJLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl[2-(1,3-thiazol-4-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8663126
• LogD (pH = 7.4): 0.43683124
• Log P: 2.2525773
• Molar Refractivity: 72.2236 cm^3
• Polarizability: 28.214691 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -2.65
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4