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

• ChemBase ID: 706805
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)c1nnn[nH]1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H18N6O2/c1-23(9-10-24-15-7-2-3-8-16(15)26-18(24)25)12-13-5-4-6-14(11-13)17-19-21-22-20-17/h2-8,11H,9-10,12H2,1H3,(H,19,20,21,22)
• InChIKey: GULWYQNIOGSRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2394195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.18700773
• LogD (pH = 7.4): 0.25176936
• Log P: 0.20353444
• Molar Refractivity: 109.374 cm^3
• Polarizability: 37.127613 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -3.12
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 6