N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide

• ChemBase ID: 412457
• Molecular Formular: C10H17N3O3S2
• Molecular Mass: 291.39028
• Monoisotopic Mass: 291.07113342
• SMILES: S(=O)(=O)(N(CCC(=O)NCc1nc(sc1)C)C)C
• Canonical SMILES: O=C(NCc1csc(n1)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C10H17N3O3S2/c1-8-12-9(7-17-8)6-11-10(14)4-5-13(2)18(3,15)16/h7H,4-6H2,1-3H3,(H,11,14)
• InChIKey: KXQOAAAQAPBTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• IUPAC Traditional name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• Synonyms: N~3~-methyl-N~3~-(methylsulfonyl)-N~1~-[(2-methyl-1,3-thiazol-4-yl)methyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3693599
• LogD (pH = 7.4): -1.3683779
• Log P: -1.3683654
• Molar Refractivity: 69.1027 cm^3
• Polarizability: 27.575455 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.46
• LOG S: -2.24
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5