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

• ChemBase ID: 324499
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)c1ccco1)(O)C)C
• InChI: InChI=1S/C25H28N2O4/c1-25(29,17-26(2)3)21-10-11-23-20(15-21)16-27(12-14-31-23)24(28)19-8-6-18(7-9-19)22-5-4-13-30-22/h4-11,13,15,29H,12,14,16-17H2,1-3H3
• InChIKey: POQWDJSAURJJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11689527
• LogD (pH = 7.4): 1.5610616
• Log P: 2.9656258
• Molar Refractivity: 120.7071 cm^3
• Polarizability: 47.389645 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -4.31
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4