2-butyl-N-ethyl-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 551514
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N(CC1OCCC1)CC)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N(CC1CCCO1)CC
• InChI: InChI=1S/C19H26N2O3/c1-3-5-8-18-20-16-12-14(9-10-17(16)24-18)19(22)21(4-2)13-15-7-6-11-23-15/h9-10,12,15H,3-8,11,13H2,1-2H3
• InChIKey: DHXZYMXJKUNVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-ethyl-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-ethyl-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-ethyl-N-(tetrahydro-2-furanylmethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1059914
• LogD (pH = 7.4): 3.1059928
• Log P: 3.1059928
• Molar Refractivity: 92.8678 cm^3
• Polarizability: 36.799126 Å^3
• Polar Surface Area: 55.57 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: 3.44
• LOG S: -4.05
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4