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

• ChemBase ID: 503478
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1c(oc2c1ccc(C(=O)NCc1[nH]c3c(c1)cc(cc3)OC)c2)CCOC
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• InChI: InChI=1S/C21H21N3O4/c1-26-8-7-20-24-18-5-3-13(11-19(18)28-20)21(25)22-12-15-9-14-10-16(27-2)4-6-17(14)23-15/h3-6,9-11,23H,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: HRBFROHGQRPQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1656997
• LogD (pH = 7.4): 2.1657026
• Log P: 2.1657026
• Molar Refractivity: 104.3315 cm^3
• Polarizability: 41.947796 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -5.0
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 5