N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 733117
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c([nH]nc1C)C)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-11-15(12(2)20-19-11)9-17(21)18-10-14-8-7-13-5-3-4-6-16(13)22-14/h3-6,14H,7-10H2,1-2H3,(H,18,21)(H,19,20)/t14-/m1/s1
• InChIKey: NTXHXIGPDMDVAB-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8480382
• LogD (pH = 7.4): 1.851078
• Log P: 1.8511169
• Molar Refractivity: 85.6461 cm^3
• Polarizability: 32.382668 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.07
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4