N-[(5-chloro-1H-indol-2-yl)methyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 331111
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: n1c(oc2c1ccc(C(=O)NCc1[nH]c3c(c1)cc(cc3)Cl)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H18ClN3O3/c1-26-7-6-19-24-17-4-2-12(10-18(17)27-19)20(25)22-11-15-9-13-8-14(21)3-5-16(13)23-15/h2-5,8-10,23H,6-7,11H2,1H3,(H,22,25)
• InChIKey: ABHCQTGPQVWHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9274156
• LogD (pH = 7.4): 2.9274185
• Log P: 2.9274187
• Molar Refractivity: 102.6731 cm^3
• Polarizability: 41.29244 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -5.83
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 5