2-[cyclopropyl(3-phenylprop-2-yn-1-yl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 429461
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: N(C(=O)C(N(C1CC1)CC#Cc1ccccc1)C)c1nccs1
• Canonical SMILES: O=C(C(N(C1CC1)CC#Cc1ccccc1)C)Nc1nccs1
• InChI: InChI=1S/C18H19N3OS/c1-14(17(22)20-18-19-11-13-23-18)21(16-9-10-16)12-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,13-14,16H,9-10,12H2,1H3,(H,19,20,22)
• InChIKey: XIKNUNAJAOGZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopropyl(3-phenylprop-2-yn-1-yl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-[cyclopropyl(3-phenylprop-2-yn-1-yl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[cyclopropyl(3-phenylprop-2-yn-1-yl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9640512
• LogD (pH = 7.4): 3.6555607
• Log P: 3.6781433
• Molar Refractivity: 90.9813 cm^3
• Polarizability: 35.168926 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.98
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7