ethyl 2-{[3-({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}carbamoyl)phenyl]amino}acetate

• ChemBase ID: 540077
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(c(snn1)CNC(=O)c1cc(NCC(=O)OCC)ccc1)C(C)C
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-4-24-15(22)10-18-13-7-5-6-12(8-13)17(23)19-9-14-16(11(2)3)20-21-25-14/h5-8,11,18H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: CZJIPLYQMWJHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}carbamoyl)phenyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[(3-{[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}phenyl)amino]acetate
• Synonyms: ethyl {[3-({[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]amino}carbonyl)phenyl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.321544
• LogD (pH = 7.4): 2.3215678
• Log P: 2.321568
• Molar Refractivity: 98.3168 cm^3
• Polarizability: 36.306404 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -3.56
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 9