4-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 449103
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)CN2C(=O)COc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C20H24N4O4/c1-13(2)19-21-20(28-22-19)14-6-5-9-23(10-14)17(25)11-24-15-7-3-4-8-16(15)27-12-18(24)26/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
• InChIKey: DFDFKKLRAPVMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3-one
• Synonyms: 4-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.270948
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9573756
• LogD (pH = 7.4): 1.9573756
• Log P: 1.9573756
• Molar Refractivity: 102.166 cm^3
• Polarizability: 38.742786 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.66
• LOG S: -3.42
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4