N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 387580
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(cc(no1)C(C)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-11(2)14-9-16(22-19-14)17(20)18-10-13-8-7-12-5-3-4-6-15(12)21-13/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,18,20)/t13-/m1/s1
• InChIKey: HFDRVHIQNVYZLX-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-isopropyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8952737
• LogD (pH = 7.4): 2.8952389
• Log P: 2.8952749
• Molar Refractivity: 83.2785 cm^3
• Polarizability: 31.446749 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.34
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4