4-[3-(prop-2-en-1-yloxy)benzoyl]-7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 367642
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)Cc2c(OCC1)ccc(c2)CN1CCCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCCC1
• InChI: InChI=1S/C24H28N2O3/c1-2-13-28-22-7-5-6-20(16-22)24(27)26-12-14-29-23-9-8-19(15-21(23)18-26)17-25-10-3-4-11-25/h2,5-9,15-16H,1,3-4,10-14,17-18H2
• InChIKey: WYMPJTYYXCZHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(prop-2-en-1-yloxy)benzoyl]-7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[3-(prop-2-en-1-yloxy)benzoyl]-7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[3-(allyloxy)benzoyl]-7-(1-pyrrolidinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50004023
• LogD (pH = 7.4): 2.1754148
• Log P: 3.587288
• Molar Refractivity: 115.7462 cm^3
• Polarizability: 44.185043 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.26
• LOG S: -3.63
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6