2-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase ID: 529204
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2oc(nn2)C2CCC2)CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5OS/c1-2-8-15-14(7-1)19-18(25-15)23-10-4-9-22(11-12-23)17-21-20-16(24-17)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2
• InChIKey: VMNJIXKMXNWBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• Synonyms: 2-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7166245
• LogD (pH = 7.4): 3.7170787
• Log P: 3.7170844
• Molar Refractivity: 99.2844 cm^3
• Polarizability: 37.633896 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -5.8
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3