2-(2-methoxyethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 491034
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: n1c(oc2c1ccc(C(=O)NCC(Oc1cnccc1)C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C19H21N3O4/c1-13(25-15-4-3-8-20-12-15)11-21-19(23)14-5-6-16-17(10-14)26-18(22-16)7-9-24-2/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,21,23)
• InChIKey: NSXLJGZKNYRNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-[2-(3-pyridinyloxy)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3552653
• LogD (pH = 7.4): 1.4221486
• Log P: 1.4230899
• Molar Refractivity: 95.1058 cm^3
• Polarizability: 37.70245 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -3.97
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7