2-butyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 683043
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCC)C(c2ncccc2)CCC1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-2-3-9-20-23-17-14-15(10-11-19(17)26-20)21(25)24-13-6-8-18(24)16-7-4-5-12-22-16/h4-5,7,10-12,14,18H,2-3,6,8-9,13H2,1H3
• InChIKey: CIKJEKUAPMHEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-butyl-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5223582
• LogD (pH = 7.4): 3.5364394
• Log P: 3.536622
• Molar Refractivity: 99.0843 cm^3
• Polarizability: 39.279694 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -5.06
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3