N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 366080
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(nc(sc1)CCC)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-2-5-16-19-14(11-22-16)17(20)18-10-13-9-8-12-6-3-4-7-15(12)21-13/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H,18,20)/t13-/m1/s1
• InChIKey: YLRDAKHGFHTNEI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5486462
• LogD (pH = 7.4): 3.5486484
• Log P: 3.5486484
• Molar Refractivity: 86.6711 cm^3
• Polarizability: 33.237106 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: 3.22
• LOG S: -4.26
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5