N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 735935
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc(on1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C18H22N6O3/c1-3-16-21-15(22-27-16)9-19-17(26)11-4-5-14-13(8-11)20-18(23(14)2)24-7-6-12(25)10-24/h4-5,8,12,25H,3,6-7,9-10H2,1-2H3,(H,19,26)/t12-/m0/s1
• InChIKey: BXYYIHXNMBKVOP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4205095
• LogD (pH = 7.4): 1.5782118
• Log P: 1.5806813
• Molar Refractivity: 100.4081 cm^3
• Polarizability: 37.81963 Å^3
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.07
• LOG S: -3.15
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 5