3-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 661960
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H19N5O2/c1-11-17-15(19-18-11)13-6-4-8-20(13)9-10-21-12-5-2-3-7-14(12)23-16(21)22/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,17,18,19)
• InChIKey: FOLHCEQFOAIXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.363355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7243272
• LogD (pH = 7.4): 1.6006572
• Log P: 1.5692
• Molar Refractivity: 86.111 cm^3
• Polarizability: 32.45737 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -1.4
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4