N-{1-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 693609
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)CCOC)CC(NC(=O)C)CC1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C17H21N3O4/c1-11(21)18-13-5-7-20(10-13)17(22)12-3-4-14-15(9-12)24-16(19-14)6-8-23-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,21)
• InChIKey: GIISXMSKPWZELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]pyrrolidin-3-yl}acetamide
• Synonyms: N-(1-{[2-(2-methoxyethyl)-1,3-benzoxazol-6-yl]carbonyl}pyrrolidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22612448
• LogD (pH = 7.4): -0.22612163
• Log P: -0.22612159
• Molar Refractivity: 87.1486 cm^3
• Polarizability: 34.35326 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.12
• LOG S: -1.97
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5