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

• ChemBase ID: 620002
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OC1)cccc2)N
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1csc(n1)N
• InChI: InChI=1S/C15H17N3O2S/c16-15-18-12(9-21-15)5-6-17-14(19)11-7-10-3-1-2-4-13(10)20-8-11/h1-4,9,11H,5-8H2,(H2,16,18)(H,17,19)
• InChIKey: FASXDTSLGDFQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1070595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5934439
• LogD (pH = 7.4): 1.6516927
• Log P: 1.6524917
• Molar Refractivity: 81.4085 cm^3
• Polarizability: 31.059208 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -2.5
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4