4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 468410
• Molecular Formular: C16H15N5OS
• Molecular Mass: 325.3882
• Monoisotopic Mass: 325.09973113
• SMILES: c1(c2n(ccn2)CCCc2c(ncs2)C)c2c(non2)ccc1
• Canonical SMILES: Cc1ncsc1CCCn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C16H15N5OS/c1-11-14(23-10-18-11)6-3-8-21-9-7-17-16(21)12-4-2-5-13-15(12)20-22-19-13/h2,4-5,7,9-10H,3,6,8H2,1H3
• InChIKey: LWBCMNHTAXUIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]imidazol-2-yl}-2,1,3-benzoxadiazole
• Synonyms: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4480305
• LogD (pH = 7.4): 2.8247051
• Log P: 2.8335502
• Molar Refractivity: 98.7945 cm^3
• Polarizability: 34.550972 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -3.52
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5