10-methoxy-5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 416306
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-29-21-12-5-11-19-16-26(13-7-15-30-22(19)21)23(28)20-17-27(25-24-20)14-6-10-18-8-3-2-4-9-18/h2-6,8-12,17H,7,13-16H2,1H3/b10-6+
• InChIKey: JYIMDYMQDXAQQR-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.336027
• LogD (pH = 7.4): 3.336027
• Log P: 3.336027
• Molar Refractivity: 127.1848 cm^3
• Polarizability: 43.47881 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -4.74
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4