N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxamide

• ChemBase ID: 795600
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)Cc2ccc(cc2)C)n(cnc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1cncn1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c1-15-3-5-16(6-4-15)11-24(21(25)18-10-22-13-23(18)2)12-17-7-8-19-20(9-17)27-14-26-19/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: JIWPMTCJVKXKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[(4-methylphenyl)methyl]imidazole-4-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-(4-methylbenzyl)-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7726421
• LogD (pH = 7.4): 2.8803139
• Log P: 2.8820465
• Molar Refractivity: 102.6921 cm^3
• Polarizability: 38.838654 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: 2.83
• LOG S: -4.27
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5