2-methoxy-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 376695
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-19-10-15(21-13)12-22-8-7-14(11-22)9-20-18(23)16-5-3-4-6-17(16)24-2/h3-6,10,14H,7-9,11-12H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: RMCDYGCFYKFLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2-methoxy-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 2-methoxy-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.365126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2883728
• LogD (pH = 7.4): 0.28556916
• Log P: 0.78482556
• Molar Refractivity: 93.5515 cm^3
• Polarizability: 35.69886 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.86