N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 668979
• Molecular Formular: C16H18N2O2S2
• Molecular Mass: 334.45632
• Monoisotopic Mass: 334.08096983
• SMILES: c1(nc(cs1)C)SCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CSc1scc(n1)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S2/c1-11-9-21-16(18-11)22-10-15(19)17-7-12-6-13-4-2-3-5-14(13)20-8-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,19)
• InChIKey: JCXJEWJFCRASHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4476786
• LogD (pH = 7.4): 2.447718
• Log P: 2.4477186
• Molar Refractivity: 89.5132 cm^3
• Polarizability: 34.751442 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.59
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5