1-[4-(2H-1,3-benzodioxol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol

• ChemBase ID: 380891
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c12cc(ccc2OCCN(Cc2c3OCOc3ccc2)C1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccc2c1OCO2)CCc1ccccc1
• InChI: InChI=1S/C26H27NO4/c28-23(11-9-19-5-2-1-3-6-19)20-10-12-24-22(15-20)17-27(13-14-29-24)16-21-7-4-8-25-26(21)31-18-30-25/h1-8,10,12,15,23,28H,9,11,13-14,16-18H2
• InChIKey: LDTSRFWXIQGORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• Synonyms: 1-[4-(1,3-benzodioxol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4559016
• LogD (pH = 7.4): 4.6037626
• Log P: 4.6832733
• Molar Refractivity: 119.9291 cm^3
• Polarizability: 46.879166 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.51
• LOG S: -4.69
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6