N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 608757
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc3c([nH]1)cc(cc3)OC)cc2)C(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C21H22N4O3/c1-12(2)21-25-17-10-13(4-7-18(17)28-21)20(26)22-9-8-19-23-15-6-5-14(27-3)11-16(15)24-19/h4-7,10-12H,8-9H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: NRIPAONWORWSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5628908
• LogD (pH = 7.4): 2.916596
• Log P: 2.924008
• Molar Refractivity: 104.353 cm^3
• Polarizability: 42.215466 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.48
• LOG S: -5.7
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 4