1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol

• ChemBase ID: 380828
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C26H27NO4/c28-23(14-19-4-2-1-3-5-19)21-7-9-24-22(16-21)18-27(10-11-29-24)17-20-6-8-25-26(15-20)31-13-12-30-25/h1-9,15-16,23,28H,10-14,17-18H2
• InChIKey: UQMWROIATRRCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
• Synonyms: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7486153
• LogD (pH = 7.4): 4.0175147
• Log P: 4.1286035
• Molar Refractivity: 120.5186 cm^3
• Polarizability: 46.879707 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.49
• LOG S: -4.61
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5