2-(2,5-dimethylphenoxy)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

• ChemBase ID: 720467
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H27N3O2/c1-13-8-9-14(2)19(12-13)25-15(3)20(24)21-11-10-18-16-6-4-5-7-17(16)22-23-18/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: OYDWLJBHYSBWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• Synonyms: 2-(2,5-dimethylphenoxy)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6398058
• LogD (pH = 7.4): 3.6406753
• Log P: 3.6406865
• Molar Refractivity: 100.0023 cm^3
• Polarizability: 37.82929 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -4.43
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6