N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(4-hydroxyphenyl)benzamide

• ChemBase ID: 413512
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: s1c(nnc1CCCNC(=O)c1cc(c2ccc(cc2)O)ccc1)N
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C18H18N4O2S/c19-18-22-21-16(25-18)5-2-10-20-17(24)14-4-1-3-13(11-14)12-6-8-15(23)9-7-12/h1,3-4,6-9,11,23H,2,5,10H2,(H2,19,22)(H,20,24)
• InChIKey: LRHUIWDDZLNASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(4-hydroxyphenyl)benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(4-hydroxyphenyl)benzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4'-hydroxybiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861898
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.344883
• LogD (pH = 7.4): 2.343418
• Log P: 2.3449059
• Molar Refractivity: 100.0491 cm^3
• Polarizability: 37.86688 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.88
• LOG S: -2.81
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6