[2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3-methoxyphenyl)propan-2-yl]amine

• ChemBase ID: 567809
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1c([nH]c2c1cccc2)CCNC(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CC(NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H23N3O/c1-14(12-15-6-5-7-16(13-15)23-2)20-11-10-19-21-17-8-3-4-9-18(17)22-19/h3-9,13-14,20H,10-12H2,1-2H3,(H,21,22)
• InChIKey: YBLDMFISUQBMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3-methoxyphenyl)propan-2-yl]amine
• IUPAC Traditional name: [2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3-methoxyphenyl)propan-2-yl]amine
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methoxyphenyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1544263
• LogD (pH = 7.4): 0.9219824
• Log P: 3.4000702
• Molar Refractivity: 92.4925 cm^3
• Polarizability: 37.39649 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -2.96
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7