5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 744042
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1CC(c3nc4c([nH]3)cccc4)CCC1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)c(=O)o2)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-24-17-11-13(8-9-18(17)28-21(24)27)20(26)25-10-4-5-14(12-25)19-22-15-6-2-3-7-16(15)23-19/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,23)
• InChIKey: MRULZODWNWYXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
• Synonyms: 5-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-3-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1300392
• LogD (pH = 7.4): 2.3253708
• Log P: 2.3286176
• Molar Refractivity: 103.2453 cm^3
• Polarizability: 40.36501 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -3.09
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 2