2-[4-(1-benzothiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol

• ChemBase ID: 370157
• Molecular Formular: C23H28N2O2S
• Molecular Mass: 396.54562
• Monoisotopic Mass: 396.18714915
• SMILES: c1(sc2c(c1)cccc2)CN1Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cc2c(s1)cccc2)(O)C)C
• InChI: InChI=1S/C23H28N2O2S/c1-23(26,16-24(2)3)19-8-9-21-18(12-19)14-25(10-11-27-21)15-20-13-17-6-4-5-7-22(17)28-20/h4-9,12-13,26H,10-11,14-16H2,1-3H3
• InChIKey: MLEOYGKUBPRSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzothiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
• IUPAC Traditional name: 2-[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
• Synonyms: 2-[4-(1-benzothien-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(dimethylamino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3480153
• LogD (pH = 7.4): 2.0314856
• Log P: 3.9100223
• Molar Refractivity: 115.9751 cm^3
• Polarizability: 46.300346 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.19
• LOG S: -3.45
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4