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

• ChemBase ID: 376943
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)C(CN(C)C)(O)C)cc(c1)OC
• InChI: InChI=1S/C23H32N2O4/c1-23(26,16-24(2)3)19-6-7-22-18(12-19)15-25(8-9-29-22)14-17-10-20(27-4)13-21(11-17)28-5/h6-7,10-13,26H,8-9,14-16H2,1-5H3
• InChIKey: JAUDVFAZECKTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8021811
• LogD (pH = 7.4): 1.0863657
• Log P: 2.5862155
• Molar Refractivity: 115.7773 cm^3
• Polarizability: 45.13786 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -2.13
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 4