benzyl(methyl)({3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine

• ChemBase ID: 602541
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCCC1c1nonc1C)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-14-19(23-28-21-14)18-9-6-10-25(18)20(26)17-11-16(27-22-17)13-24(2)12-15-7-4-3-5-8-15/h3-5,7-8,11,18H,6,9-10,12-13H2,1-2H3
• InChIKey: HUCPLYWYZBZQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)({3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• IUPAC Traditional name: benzyl(methyl)({3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• Synonyms: N-benzyl-N-methyl-1-(3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}isoxazol-5-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18809076
• LogD (pH = 7.4): 1.589143
• Log P: 1.7514192
• Molar Refractivity: 105.3714 cm^3
• Polarizability: 38.944942 Å^3
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.08
• LOG S: -3.22
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 6