7-(2-methylphenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 511595
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-17-6-3-4-8-21(17)18-14-19-16-25(11-9-20-7-5-10-24(20)2)12-13-27-23(19)22(26)15-18/h3-4,6,8,14-15,20,26H,5,7,9-13,16H2,1-2H3
• InChIKey: KWBORWJHLBUXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(2-methylphenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-methylphenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5237026
• LogD (pH = 7.4): 1.5560343
• Log P: 3.2762384
• Molar Refractivity: 111.3489 cm^3
• Polarizability: 44.39051 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -3.99
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4