6-{2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 736427
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)Cc2cc3NC(=O)COc3cc2)CC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C20H23N5O3/c26-19-12-28-18-4-1-13(9-16(18)21-19)10-20(27)24-7-5-15(6-8-24)25-11-17(22-23-25)14-2-3-14/h1,4,9,11,14-15H,2-3,5-8,10,12H2,(H,21,26)
• InChIKey: JHLVLDIBBFPOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{2-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-{2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8008006
• LogD (pH = 7.4): 0.8007784
• Log P: 0.80080485
• Molar Refractivity: 114.5204 cm^3
• Polarizability: 38.818825 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.1
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4