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

• ChemBase ID: 480378
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1ccc(cc1CN1CCOc2c(C1)cc(cc2)C(CC(C)C)O)OC
• InChI: InChI=1S/C23H31NO4/c1-16(2)11-21(25)17-5-7-23-18(12-17)14-24(9-10-28-23)15-19-13-20(26-3)6-8-22(19)27-4/h5-8,12-13,16,21,25H,9-11,14-15H2,1-4H3
• InChIKey: JJHYQFUEZZANAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.661772
• LogD (pH = 7.4): 3.8168213
• Log P: 3.8979123
• Molar Refractivity: 111.5422 cm^3
• Polarizability: 43.61152 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.46
• LOG S: -3.69
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4