3-({1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 852455
• Molecular Formular: C16H17N5O4
• Molecular Mass: 343.33728
• Monoisotopic Mass: 343.12805405
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)CCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCn1nnc(c1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H17N5O4/c22-15-19(6-3-9-24-15)7-8-20-10-12(17-18-20)11-21-13-4-1-2-5-14(13)25-16(21)23/h1-2,4-5,10H,3,6-9,11H2
• InChIKey: ZYDDJSKPKNBSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-({1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2-one
• Synonyms: 3-({1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.80188507
• LogD (pH = 7.4): 0.8018867
• Log P: 0.8018867
• Molar Refractivity: 97.5412 cm^3
• Polarizability: 33.013702 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.45
• LOG S: -2.09
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 5