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

• ChemBase ID: 708051
• Molecular Formular: C20H24F2N4O2
• Molecular Mass: 390.4269664
• Monoisotopic Mass: 390.18673247
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1OCCCC1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCN1CCCCO1
• InChI: InChI=1S/C20H24F2N4O2/c21-14-6-7-19(16(22)12-14)26-18-5-3-4-17(15(18)13-23-26)24-20(27)8-10-25-9-1-2-11-28-25/h6-7,12-13,17H,1-5,8-11H2,(H,24,27)
• InChIKey: FYBPLKBTRZTXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.127406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1887107
• LogD (pH = 7.4): 2.1893356
• Log P: 2.1893435
• Molar Refractivity: 101.6046 cm^3
• Polarizability: 38.933887 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: 3.44
• LOG S: -4.45
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5