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

• ChemBase ID: 712246
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(CCn1c(=O)oc2c1cccc2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H24N4O2/c1-13-15(14(2)20-19-13)7-6-10-21(3)11-12-22-16-8-4-5-9-17(16)24-18(22)23/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,19,20)
• InChIKey: WIWRJXZYUYYENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.41048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8911488
• LogD (pH = 7.4): 0.7099782
• Log P: 2.3071556
• Molar Refractivity: 94.7964 cm^3
• Polarizability: 35.73143 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.17
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 7