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

• ChemBase ID: 764409
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-19-11-13(10-18-19)12-20(14-6-7-14)8-9-21-15-4-2-3-5-16(15)23-17(21)22/h2-5,10-11,14H,6-9,12H2,1H3
• InChIKey: URRGMQNEQVLTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40105042
• LogD (pH = 7.4): 1.3188406
• Log P: 1.832235
• Molar Refractivity: 98.1264 cm^3
• Polarizability: 33.3184 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: 1.67
• LOG S: -1.9
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 6