N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase ID: 817940
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1OCCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCN1CCCO1
• InChI: InChI=1S/C21H28N4O2/c1-15-6-3-8-19(16(15)2)25-20-9-4-7-18(17(20)14-22-25)23-21(26)10-12-24-11-5-13-27-24/h3,6,8,14,18H,4-5,7,9-13H2,1-2H3,(H,23,26)
• InChIKey: CXQWRLZBNFXWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC Traditional name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-isoxazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.518125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4131906
• LogD (pH = 7.4): 2.4134169
• Log P: 2.4134197
• Molar Refractivity: 106.6096 cm^3
• Polarizability: 41.234264 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -4.05
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5