3-{2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 790388
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-21(12-15-13-6-2-3-7-14(13)19-20-15)10-11-22-16-8-4-5-9-17(16)24-18(22)23/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,19,20)
• InChIKey: UNHXLABSVFBSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0627582
• LogD (pH = 7.4): 2.4043336
• Log P: 2.5408142
• Molar Refractivity: 92.6907 cm^3
• Polarizability: 35.081978 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -3.25
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 5