N-{4-[({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase ID: 596332
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(c(snn1)CNC(=O)COc1ccc(NC(=O)CC)cc1)C(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-4-15(22)19-12-5-7-13(8-6-12)24-10-16(23)18-9-14-17(11(2)3)20-21-25-14/h5-8,11H,4,9-10H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: YRXZKKYCMNWYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC Traditional name: N-[4-({[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-{[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6243105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4690793
• LogD (pH = 7.4): 2.4690776
• Log P: 2.46908
• Molar Refractivity: 97.3022 cm^3
• Polarizability: 36.48408 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -3.1
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8