1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 321310
• Molecular Formular: C26H30ClNO4
• Molecular Mass: 455.9737
• Monoisotopic Mass: 455.18633613
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H30ClNO4/c1-2-3-10-25(29)28-11-13-31-26-21(17-28)14-20(19-7-6-8-22(27)15-19)16-24(26)32-18-23-9-4-5-12-30-23/h2,6-8,14-16,23H,1,3-5,9-13,17-18H2
• InChIKey: QCPYEWQKIHTNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 7-(3-chlorophenyl)-4-(4-pentenoyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0547824
• LogD (pH = 7.4): 5.0547824
• Log P: 5.0547824
• Molar Refractivity: 126.499 cm^3
• Polarizability: 50.464363 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.17
• LOG S: -6.27
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7