N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 531933
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(NC(=O)c2ccc(CN3C(c4onc(c4)C)CCC3)cc2)c(onc1C)C
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(cc1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O3/c1-13-11-19(28-23-13)18-5-4-10-25(18)12-16-6-8-17(9-7-16)21(26)22-20-14(2)24-27-15(20)3/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,22,26)
• InChIKey: QBCKCGOUDBTSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-4-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.781211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10492929
• LogD (pH = 7.4): 1.6518066
• Log P: 2.3079586
• Molar Refractivity: 109.0522 cm^3
• Polarizability: 39.803738 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -2.95
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5