N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 619926
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1(c2c(C(NC(=O)CCN3OCCCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCN1CCCCO1
• InChI: InChI=1S/C23H32N4O2/c1-17-8-4-5-9-20(17)27-21-15-23(2,3)14-19(18(21)16-24-27)25-22(28)10-12-26-11-6-7-13-29-26/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,25,28)
• InChIKey: KCNSUCDIFMEACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.84
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.43

JChem

• Molar Refractivity: 115.2367 cm^3
• Polarizability: 44.997814 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.570541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0037959
• LogD (pH = 7.4): 3.0044193
• Log P: 3.0044272