N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholine-4-sulfonyl)benzamide

• ChemBase ID: 570540
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCc2nc(sc2)C)ccc1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H19N3O4S2/c1-12-18-14(11-24-12)10-17-16(20)13-3-2-4-15(9-13)25(21,22)19-5-7-23-8-6-19/h2-4,9,11H,5-8,10H2,1H3,(H,17,20)
• InChIKey: XPMOURHMJHWTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholine-4-sulfonyl)benzamide
• Synonyms: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholin-4-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46925318
• LogD (pH = 7.4): 0.47023445
• Log P: 0.47024715
• Molar Refractivity: 94.7984 cm^3
• Polarizability: 36.852375 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.9
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4