[1-(1H-1,3-benzodiazol-2-yl)ethyl][(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amine

• ChemBase ID: 761819
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: n1c([nH]c2c1cccc2)C(NCc1c(cc(c(c1)OCC)OCCC)Cl)C
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OCC)CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H26ClN3O2/c1-4-10-27-20-12-16(22)15(11-19(20)26-5-2)13-23-14(3)21-24-17-8-6-7-9-18(17)25-21/h6-9,11-12,14,23H,4-5,10,13H2,1-3H3,(H,24,25)
• InChIKey: RHKYQGOLSBRNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-1,3-benzodiazol-2-yl)ethyl][(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amine
• IUPAC Traditional name: [1-(1H-1,3-benzodiazol-2-yl)ethyl][(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amine
• Synonyms: 1-(1H-benzimidazol-2-yl)-N-(2-chloro-5-ethoxy-4-propoxybenzyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3809192
• LogD (pH = 7.4): 4.608807
• Log P: 4.709097
• Molar Refractivity: 108.4024 cm^3
• Polarizability: 43.714222 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.43
• LOG S: -4.8
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 9