3-(2-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 446424
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H22N6O2/c18-11-13-12-23(20-19-13)14-5-7-21(8-6-14)9-10-22-15-3-1-2-4-16(15)25-17(22)24/h1-4,12,14H,5-11,18H2
• InChIKey: ROEMCHLSQYDOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.9620485
• LogD (pH = 7.4): -1.529304
• Log P: 0.27844423
• Molar Refractivity: 104.1318 cm^3
• Polarizability: 35.825237 Å^3
• Polar Surface Area: 89.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.63
• LOG S: -1.46
• Polar Surface Area: 95.11 Å^2
• Rotatable Bonds: 5