N-(3,5-dimethoxyphenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide

• ChemBase ID: 451656
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c12nc(sc1CCCC2NCC(=O)Nc1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(NC(=O)CNC2CCCc3c2nc(s3)C)cc(c1)OC
• InChI: InChI=1S/C18H23N3O3S/c1-11-20-18-15(5-4-6-16(18)25-11)19-10-17(22)21-12-7-13(23-2)9-14(8-12)24-3/h7-9,15,19H,4-6,10H2,1-3H3,(H,21,22)
• InChIKey: SZLHTPURJBKAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide
• Synonyms: N-(3,5-dimethoxyphenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -3.88
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.7338474
• LogD (pH = 7.4): 2.1119602
• Log P: 2.2652884
• Molar Refractivity: 97.9162 cm^3
• Polarizability: 37.481586 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.838398
• H Acceptors: 5