2-{[(3,4-dichlorophenyl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 501509
• Molecular Formular: C13H13Cl2N3OS
• Molecular Mass: 330.23282
• Monoisotopic Mass: 329.01563841
• SMILES: N(c1nccs1)C(=O)C(NCc1cc(c(cc1)Cl)Cl)C
• Canonical SMILES: O=C(C(NCc1ccc(c(c1)Cl)Cl)C)Nc1nccs1
• InChI: InChI=1S/C13H13Cl2N3OS/c1-8(12(19)18-13-16-4-5-20-13)17-7-9-2-3-10(14)11(15)6-9/h2-6,8,17H,7H2,1H3,(H,16,18,19)
• InChIKey: LHEGAOVTRACPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dichlorophenyl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[(3,4-dichlorophenyl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[(3,4-dichlorobenzyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2543242
• LogD (pH = 7.4): 2.9736543
• Log P: 3.5637763
• Molar Refractivity: 82.4531 cm^3
• Polarizability: 31.640059 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.32
• LOG S: -4.45
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5