N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 487576
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c(oc2c1ccc(C(=O)NCCCN1c3c(CC1)cccc3)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-27-14-10-21-24-18-8-7-17(15-20(18)28-21)22(26)23-11-4-12-25-13-9-16-5-2-3-6-19(16)25/h2-3,5-8,15H,4,9-14H2,1H3,(H,23,26)
• InChIKey: AXTSYXGICGGJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5320551
• LogD (pH = 7.4): 2.5889745
• Log P: 2.5897508
• Molar Refractivity: 108.9843 cm^3
• Polarizability: 41.931217 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.33
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7