N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase ID: 778555
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nc2c([nH]1)cccc2)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)NCc1nc3c([nH]1)cccc3)CC)cccc2
• InChI: InChI=1S/C21H23N5O/c1-3-17(26-18-12-8-7-11-16(18)25-20(26)4-2)21(27)22-13-19-23-14-9-5-6-10-15(14)24-19/h5-12,17H,3-4,13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: QQTYTSWUUVZKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-ethyl-1,3-benzodiazol-1-yl)butanamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-2-(2-ethyl-1H-benzimidazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.468244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7106338
• LogD (pH = 7.4): 3.3601444
• Log P: 3.3766818
• Molar Refractivity: 103.6043 cm^3
• Polarizability: 42.61974 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: 3.93
• LOG S: -6.3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6