N,N-dimethyl-3-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}propanamide

• ChemBase ID: 366607
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(n(c2c(CCC(=O)N(C)C)cccc2)ccn1)c1cc2c(cc1C)OCO2
• Canonical SMILES: O=C(N(C)C)CCc1ccccc1n1ccnc1c1cc2OCOc2cc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-12-19-20(28-14-27-19)13-17(15)22-23-10-11-25(22)18-7-5-4-6-16(18)8-9-21(26)24(2)3/h4-7,10-13H,8-9,14H2,1-3H3
• InChIKey: LUXUITJLGAQFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}propanamide
• IUPAC Traditional name: N,N-dimethyl-3-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]phenyl}propanamide
• Synonyms: N,N-dimethyl-3-{2-[2-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.192626
• LogD (pH = 7.4): 3.6098633
• Log P: 3.6205618
• Molar Refractivity: 127.4403 cm^3
• Polarizability: 42.323452 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -4.98
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5