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

• ChemBase ID: 517674
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-19-9-8-18-16(19)12-20(13-6-7-13)10-11-21-14-4-2-3-5-15(14)23-17(21)22/h2-5,8-9,13H,6-7,10-12H2,1H3
• InChIKey: DKCPGFBSJOQTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4238374
• LogD (pH = 7.4): 1.4968596
• Log P: 1.5827473
• Molar Refractivity: 86.4015 cm^3
• Polarizability: 33.32587 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: 1.8
• LOG S: -2.01
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 6