1-(dimethylamino)-2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase ID: 470093
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCOc2c(C1)cc(cc2)C(CN(C)C)(O)C
• InChI: InChI=1S/C24H34N2O4/c1-6-29-23-13-18(7-9-22(23)28-5)15-26-11-12-30-21-10-8-20(14-19(21)16-26)24(2,27)17-25(3)4/h7-10,13-14,27H,6,11-12,15-17H2,1-5H3
• InChIKey: WZJVQPVQCGVSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• Synonyms: 1-(dimethylamino)-2-[4-(3-ethoxy-4-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4484274
• LogD (pH = 7.4): 1.442537
• Log P: 2.9430234
• Molar Refractivity: 120.5259 cm^3
• Polarizability: 46.98203 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.35
• LOG S: -2.65
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 4