2-butyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 321626
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N(CCc1ncccc1)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H23N3O2/c1-3-4-8-19-22-17-14-15(9-10-18(17)25-19)20(24)23(2)13-11-16-7-5-6-12-21-16/h5-7,9-10,12,14H,3-4,8,11,13H2,1-2H3
• InChIKey: SYTODPPWBUKBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-methyl-N-[2-(2-pyridinyl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1119068
• LogD (pH = 7.4): 3.1552966
• Log P: 3.1558812
• Molar Refractivity: 96.4974 cm^3
• Polarizability: 38.17038 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -4.58
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5