1-{4-[(4-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol

• ChemBase ID: 329740
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(CC(C)C)O
• InChI: InChI=1S/C23H31NO3/c1-4-26-21-8-5-18(6-9-21)15-24-11-12-27-23-10-7-19(14-20(23)16-24)22(25)13-17(2)3/h5-10,14,17,22,25H,4,11-13,15-16H2,1-3H3
• InChIKey: IYAKTSWFGSXLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• IUPAC Traditional name: 1-{4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• Synonyms: 1-[4-(4-ethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7345126
• LogD (pH = 7.4): 4.209445
• Log P: 4.4123917
• Molar Refractivity: 109.8276 cm^3
• Polarizability: 42.949448 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -4.32
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4