3-butanamido-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide

• ChemBase ID: 738603
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H21N5O2S/c1-3-5-16(24)20-14-7-4-6-13(10-14)17(25)19-9-8-15-11-23-18(21-15)26-12(2)22-23/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: LNIGODIKYJHPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• IUPAC Traditional name: 3-butanamido-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• Synonyms: 3-(butyrylamino)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4025037
• LogD (pH = 7.4): 2.4058084
• Log P: 2.405851
• Molar Refractivity: 122.9056 cm^3
• Polarizability: 37.576458 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.97
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 7