N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 532297
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)NCCc1[nH]c2c(n1)ccc(c2)OC
• InChI: InChI=1S/C21H22N4O4/c1-27-10-8-20-25-16-5-3-13(11-18(16)29-20)21(26)22-9-7-19-23-15-6-4-14(28-2)12-17(15)24-19/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: OGBLWXJVKFHQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3822583
• LogD (pH = 7.4): 1.735965
• Log P: 1.743377
• Molar Refractivity: 106.3044 cm^3
• Polarizability: 42.90309 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.82
• LOG S: -4.88
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 6