N-(2-cyano-3-methylphenyl)-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 655378
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(Nc1c(C#N)c(ccc1)C)c1cc(CN2[C@@H](COC)CCC2)ccc1
• Canonical SMILES: COC[C@H]1CCCN1Cc1cccc(c1)C(=O)Nc1cccc(c1C#N)C
• InChI: InChI=1S/C22H25N3O2/c1-16-6-3-10-21(20(16)13-23)24-22(26)18-8-4-7-17(12-18)14-25-11-5-9-19(25)15-27-2/h3-4,6-8,10,12,19H,5,9,11,14-15H2,1-2H3,(H,24,26)/t19-/m1/s1
• InChIKey: ZFIZONJTSRVDKT-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyano-3-methylphenyl)-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(2-cyano-3-methylphenyl)-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(2-cyano-3-methylphenyl)-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.774317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0629275
• LogD (pH = 7.4): 2.8337586
• Log P: 3.794634
• Molar Refractivity: 109.1517 cm^3
• Polarizability: 40.912426 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.74
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 6