1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase ID: 558741
• Molecular Formular: C18H27N7O3
• Molecular Mass: 389.45208
• Monoisotopic Mass: 389.21753776
• SMILES: c1(C2N(C(=O)CCn3c(nnn3)CN3CCOCC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H27N7O3/c1-13-18(14(2)28-20-13)15-4-3-6-24(15)17(26)5-7-25-16(19-21-22-25)12-23-8-10-27-11-9-23/h15H,3-12H2,1-2H3
• InChIKey: QSVLKXHUVXJBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• Synonyms: 4-[(1-{3-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.6619886
• LogD (pH = 7.4): -0.61099577
• Log P: -0.6103054
• Molar Refractivity: 115.8854 cm^3
• Polarizability: 38.670715 Å^3
• Polar Surface Area: 102.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 0
• Log P: -0.32
• LOG S: -3.08
• Polar Surface Area: 102.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8