8-methoxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 472458
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: C1(C(=O)N(Cc2nccs2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H18N2O3S/c1-18(9-14-17-6-7-22-14)16(19)12-8-11-4-3-5-13(20-2)15(11)21-10-12/h3-7,12H,8-10H2,1-2H3
• InChIKey: NVSYPWBPRXPAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6176605
• LogD (pH = 7.4): 1.6178519
• Log P: 1.6178542
• Molar Refractivity: 83.7445 cm^3
• Polarizability: 32.45487 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4