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

• ChemBase ID: 314277
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12cc(ccc2OCCN(C1)Cc1occc1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C23H25NO3/c25-22(10-8-18-5-2-1-3-6-18)19-9-11-23-20(15-19)16-24(12-14-27-23)17-21-7-4-13-26-21/h1-7,9,11,13,15,22,25H,8,10,12,14,16-17H2
• InChIKey: WIPGUDSTNOFGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6615014
• LogD (pH = 7.4): 3.9891424
• Log P: 4.1202865
• Molar Refractivity: 106.5531 cm^3
• Polarizability: 41.28326 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -4.29
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6