N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 561190
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: C1(C(=O)N(Cc2nccs2)CCO)Cc2c(OC1)cccc2
• Canonical SMILES: OCCN(C(=O)C1COc2c(C1)cccc2)Cc1nccs1
• InChI: InChI=1S/C16H18N2O3S/c19-7-6-18(10-15-17-5-8-22-15)16(20)13-9-12-3-1-2-4-14(12)21-11-13/h1-5,8,13,19H,6-7,9-11H2
• InChIKey: QPMRRGRXFGQOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.573418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.08523
• LogD (pH = 7.4): 1.0854211
• Log P: 1.0854236
• Molar Refractivity: 83.5736 cm^3
• Polarizability: 32.399147 Å^3
• Polar Surface Area: 62.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.44
• Polar Surface Area: 62.66 Å^2