5-(4-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 505585
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: s1c(nnc1N)c1ccc(c2ccc(C(N3CCOCC3)C)cc2)cc1
• Canonical SMILES: Nc1nnc(s1)c1ccc(cc1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H22N4OS/c1-14(24-10-12-25-13-11-24)15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-22-23-20(21)26-19/h2-9,14H,10-13H2,1H3,(H2,21,23)
• InChIKey: WFCUNLMOPWBKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[4'-(1-morpholin-4-ylethyl)biphenyl-4-yl]-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3744504
• LogD (pH = 7.4): 3.0316596
• Log P: 3.415083
• Molar Refractivity: 117.8367 cm^3
• Polarizability: 42.147522 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.8
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4