N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 447031
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1n(cc(c1)CCC(=O)NC[C@@H]1Oc2c(CC1)cccc2)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-20-12-13(10-19-20)6-9-17(21)18-11-15-8-7-14-4-2-3-5-16(14)22-15/h2-5,10,12,15H,6-9,11H2,1H3,(H,18,21)/t15-/m1/s1
• InChIKey: KKLKRDUXWJZBFO-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.088327
• LogD (pH = 7.4): 2.0884287
• Log P: 2.0884302
• Molar Refractivity: 95.7219 cm^3
• Polarizability: 32.46136 Å^3
• Polar Surface Area: 56.15 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: 1.44
• LOG S: -2.61
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5