7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 340168
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1CCOC1)Cc1[nH]ccc1
• InChI: InChI=1S/C25H28N2O3/c1-18-5-2-3-7-23(18)19-13-20-15-27(16-21-6-4-9-26-21)10-12-29-25(20)24(14-19)30-22-8-11-28-17-22/h2-7,9,13-14,22,26H,8,10-12,15-17H2,1H3
• InChIKey: BYLXSHJZZIHWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2-methylphenyl)-4-(1H-pyrrol-2-ylmethyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.217258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6819415
• LogD (pH = 7.4): 4.0616117
• Log P: 4.2140064
• Molar Refractivity: 118.5945 cm^3
• Polarizability: 47.209763 Å^3
• Polar Surface Area: 46.72 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: 3.88
• LOG S: -4.61
• Polar Surface Area: 46.72 Å^2
• Rotatable Bonds: 5