N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3,4,5-trimethoxybenzamide

• ChemBase ID: 256546
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O4/c1-25-16-11-13(12-17(26-2)19(16)27-3)20(24)21-10-6-9-18-22-14-7-4-5-8-15(14)23-18/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: UXROZPUDAYWUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
• Synonyms: N-[3-(1H-benzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide

Database IDs

• MDL Number: MFCD06644364
• PubChem SID: 164312456
• PubChem CID: 3162227

CALCULATED PROPERTIES

• Acid pKa: 11.833102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9465401
• LogD (pH = 7.4): 2.1800306
• Log P: 2.1841202
• Molar Refractivity: 101.7272 cm^3
• Polarizability: 40.147953 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%