2-(2-methoxyethyl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 438349
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c(oc2c1ccc(C(=O)NCCCN1c3c(CCC1)cccc3)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H27N3O3/c1-28-15-11-22-25-19-10-9-18(16-21(19)29-22)23(27)24-12-5-14-26-13-4-7-17-6-2-3-8-20(17)26/h2-3,6,8-10,16H,4-5,7,11-15H2,1H3,(H,24,27)
• InChIKey: QVNAKJFJKVSRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7430146
• LogD (pH = 7.4): 3.0291212
• Log P: 3.0343194
• Molar Refractivity: 113.5853 cm^3
• Polarizability: 43.774265 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.9
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7