N-(2-methyl-1,3-benzothiazol-5-yl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 437542
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: C(=O)(N1C(c2c(C)cccc2)CCC1)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H21N3OS/c1-13-6-3-4-7-16(13)18-8-5-11-23(18)20(24)22-15-9-10-19-17(12-15)21-14(2)25-19/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H,22,24)
• InChIKey: SWBSDKILPASZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-5-yl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-5-yl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.850399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.290455
• LogD (pH = 7.4): 4.2914977
• Log P: 4.2915125
• Molar Refractivity: 101.7675 cm^3
• Polarizability: 39.550148 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -4.8
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2