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

• ChemBase ID: 553185
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)CCO2)(O)C)C
• InChI: InChI=1S/C23H30N2O3/c1-23(26,16-24(2)3)20-5-7-22-19(13-20)15-25(9-11-28-22)14-17-4-6-21-18(12-17)8-10-27-21/h4-7,12-13,26H,8-11,14-16H2,1-3H3
• InChIKey: YKGXYIPOPVGFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.6237 cm^3
• Polarizability: 43.659798 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.937553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9265745
• LogD (pH = 7.4): 1.1939889
• Log P: 2.7837753

供应商提供(Chembridge)

• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -2.58