N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 638884
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1cc(OC)ccc1)CCCOC)cc2)C
• Canonical SMILES: COCCCN(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H25N3O3/c1-15-22-19-9-8-17(13-20(19)23-15)21(25)24(10-5-11-26-2)14-16-6-4-7-18(12-16)27-3/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,22,23)
• InChIKey: AEPVVECFCUJIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(3-methoxybenzyl)-N-(3-methoxypropyl)-2-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.201636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9797248
• LogD (pH = 7.4): 2.2552283
• Log P: 2.2603471
• Molar Refractivity: 105.2657 cm^3
• Polarizability: 41.250317 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.34
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8