1-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase ID: 437981
• Molecular Formular: C27H31NO4
• Molecular Mass: 433.53934
• Monoisotopic Mass: 433.22530848
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C27H31NO4/c1-3-31-27-16-21(9-11-26(27)30-2)18-28-13-14-32-25-12-10-22(17-23(25)19-28)24(29)15-20-7-5-4-6-8-20/h4-12,16-17,24,29H,3,13-15,18-19H2,1-2H3
• InChIKey: XKMHFLOPWZKRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
• Synonyms: 1-[4-(3-ethoxy-4-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.75
• LOG S: -4.93
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 127.2362 cm^3
• Polarizability: 49.456738 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.356652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2718592
• LogD (pH = 7.4): 4.544635
• Log P: 4.6569366