N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 602791
• Molecular Formular: C17H20N2O2S2
• Molecular Mass: 348.4829
• Monoisotopic Mass: 348.09661989
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OC1)cccc2)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S2/c1-22-11-16-19-14(10-23-16)6-7-18-17(20)13-8-12-4-2-3-5-15(12)21-9-13/h2-5,10,13H,6-9,11H2,1H3,(H,18,20)
• InChIKey: LOWIAZVIHFDFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5337076
• LogD (pH = 7.4): 2.5338058
• Log P: 2.533807
• Molar Refractivity: 94.1557 cm^3
• Polarizability: 36.655125 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.99
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6