1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 523261
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19(13-25-17-9-3-1-7-15(17)23-21(25)27)24-11-5-6-14(12-24)20-22-16-8-2-4-10-18(16)28-20/h1-4,7-10,14H,5-6,11-13H2,(H,23,27)
• InChIKey: INVIEZVSTJMBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.204095
• LogD (pH = 7.4): 2.2040942
• Log P: 2.2040956
• Molar Refractivity: 103.5589 cm^3
• Polarizability: 40.221386 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.19
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 3