3-(1H-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase ID: 359829
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)CCn1cnc2c1cccc2
• Canonical SMILES: O=C(CCn1cnc2c1cccc2)NCCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H21N5O/c1-14-5-4-7-16-20(14)24-18(23-16)9-11-21-19(26)10-12-25-13-22-15-6-2-3-8-17(15)25/h2-8,13H,9-12H2,1H3,(H,21,26)(H,23,24)
• InChIKey: FADDIJPWXUCJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• Synonyms: 3-(1H-benzimidazol-1-yl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7636461
• LogD (pH = 7.4): 2.434873
• Log P: 2.4492414
• Molar Refractivity: 99.9588 cm^3
• Polarizability: 40.777115 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -5.0
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6