3-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 773035
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c24-19(13-23-17-8-1-2-9-18(17)27-20(23)25)22-11-5-7-16(12-22)26-14-15-6-3-4-10-21-15/h1-4,6,8-10,16H,5,7,11-14H2
• InChIKey: NMCKCTYFTPAYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168231
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3128077
• LogD (pH = 7.4): 1.3208436
• Log P: 1.3209472
• Molar Refractivity: 97.2685 cm^3
• Polarizability: 37.930176 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -1.87
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5