N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase ID: 865154
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n1c(cc(o1)CN(C(=O)CCc1c(ncs1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)CCc1scnc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-16(24-11-19-12)3-4-17(22)21(2)10-14-9-15(20-23-14)13-5-7-18-8-6-13/h5-9,11H,3-4,10H2,1-2H3
• InChIKey: QLKBBXXQXIYESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• Synonyms: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4378706
• LogD (pH = 7.4): 1.4429326
• Log P: 1.4429976
• Molar Refractivity: 91.8596 cm^3
• Polarizability: 35.91386 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.01
• LOG S: -3.02
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6