N,2-dimethyl-3-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1,3-thiazol-2-yl)amino]benzamide

• ChemBase ID: 656873
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(ncc(s1)CN(Cc1nocc1)C)Nc1c(c(C(=O)NC)ccc1)C
• Canonical SMILES: CNC(=O)c1cccc(c1C)Nc1ncc(s1)CN(Cc1nocc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-15(17(24)19-2)5-4-6-16(12)21-18-20-9-14(26-18)11-23(3)10-13-7-8-25-22-13/h4-9H,10-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: UMVSTPZLJBLAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-3-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1,3-thiazol-2-yl)amino]benzamide
• IUPAC Traditional name: N,2-dimethyl-3-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1,3-thiazol-2-yl)amino]benzamide
• Synonyms: 3-[(5-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-1,3-thiazol-2-yl)amino]-N,2-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.991128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9256963
• LogD (pH = 7.4): 2.5690136
• Log P: 2.5882788
• Molar Refractivity: 102.1014 cm^3
• Polarizability: 37.930626 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -3.23
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7