N-{2-[5-methyl-4-({methyl[1-(pyridin-3-yl)propan-2-yl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide

• ChemBase ID: 629244
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: c1(nc(c(o1)C)CN(C(Cc1cnccc1)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3S/c1-15(12-17-8-7-11-22-13-17)25(3)14-20-16(2)28-21(23-20)18-9-5-6-10-19(18)24-29(4,26)27/h5-11,13,15,24H,12,14H2,1-4H3
• InChIKey: ZMISSXQIXPAQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-4-({methyl[1-(pyridin-3-yl)propan-2-yl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[5-methyl-4-({methyl[1-(pyridin-3-yl)propan-2-yl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• Synonyms: N-{2-[5-methyl-4-({methyl[1-methyl-2-(3-pyridinyl)ethyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.411092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79289687
• LogD (pH = 7.4): 0.7902805
• Log P: 0.94312227
• Molar Refractivity: 123.3519 cm^3
• Polarizability: 44.844322 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.82
• LOG S: -2.16
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7