N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide

• ChemBase ID: 548943
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(sc(nn1)CCOCC)NC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-2-25-14-11-17-21-22-18(26-17)20-19(24)23-12-6-9-16(10-13-23)15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,20,22,24)
• InChIKey: JNSXNMMXSGIHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide
• IUPAC Traditional name: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide
• Synonyms: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0425732
• LogD (pH = 7.4): 3.042046
• Log P: 3.0425806
• Molar Refractivity: 105.9243 cm^3
• Polarizability: 39.341534 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.24
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6