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

• ChemBase ID: 331748
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)c1ccc(o1)C)(O)C)C
• InChI: InChI=1S/C26H30N2O4/c1-18-8-10-24(32-18)19-6-5-7-20(14-19)25(29)28-12-13-31-23-11-9-22(15-21(23)16-28)26(2,30)17-27(3)4/h5-11,14-15,30H,12-13,16-17H2,1-4H3
• InChIKey: NCRSKQSEBLGLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-{4-[3-(5-methylfuran-2-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-2-{4-[3-(5-methylfuran-2-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• Synonyms: 1-(dimethylamino)-2-{4-[3-(5-methyl-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): 0.08266605
• LogD (pH = 7.4): 1.760623
• Log P: 3.165187
• Molar Refractivity: 125.8568 cm^3
• Polarizability: 49.154053 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: 4.0
• LOG S: -4.96
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4