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

• ChemBase ID: 854710
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: n1c(csc1CCC)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1scc(n1)CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-2-5-16-19-14(11-22-16)9-18-17(20)13-8-12-6-3-4-7-15(12)21-10-13/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H,18,20)
• InChIKey: RMQMHWONQUJXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.786135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.827587
• LogD (pH = 7.4): 2.8283148
• Log P: 2.828324
• Molar Refractivity: 86.204 cm^3
• Polarizability: 33.50743 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: 2.67
• LOG S: -3.79
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5