methyl 2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 821412
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCC)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCNC(=O)C1CC(=O)OC
• InChI: InChI=1S/C19H23N3O5/c1-3-4-5-16-21-13-10-12(6-7-15(13)27-16)19(25)22-9-8-20-18(24)14(22)11-17(23)26-2/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: WVHXTKKESXSXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: methyl {1-[(2-butyl-1,3-benzoxazol-5-yl)carbonyl]-3-oxo-2-piperazinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.314175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1266326
• LogD (pH = 7.4): 1.1266334
• Log P: 1.126634
• Molar Refractivity: 95.9974 cm^3
• Polarizability: 38.130238 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.42
• LOG S: -2.26
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4