3-{[1-(morpholin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 660334
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)CC1OCCNC1
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)CC1CNCCO1)cccc2
• InChI: InChI=1S/C15H17N5O3/c21-15-20(13-3-1-2-4-14(13)23-15)9-11-8-19(18-17-11)10-12-7-16-5-6-22-12/h1-4,8,12,16H,5-7,9-10H2
• InChIKey: LHWRRUFATPMAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2526114
• LogD (pH = 7.4): -0.5681303
• Log P: 0.5254851
• Molar Refractivity: 92.2 cm^3
• Polarizability: 31.351639 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.74
• LOG S: -1.17
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 4