3-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 543035
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(CCn1ccnc1C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H20N4O2/c1-13-17-7-8-19(13)11-9-18(2)10-12-20-14-5-3-4-6-15(14)22-16(20)21/h3-8H,9-12H2,1-2H3
• InChIKey: IANNQHVEPUTSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{methyl[2-(2-methylimidazol-1-yl)ethyl]amino}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2853658
• LogD (pH = 7.4): 0.006030846
• Log P: 1.2443289
• Molar Refractivity: 83.7804 cm^3
• Polarizability: 32.137016 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -1.49
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 6