7-chloro-4-[(2-ethylpyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 444548
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: c12CN(Cc3nc(ncc3)CC)CCOc1ccc(c2)Cl
• Canonical SMILES: CCc1nccc(n1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H18ClN3O/c1-2-16-18-6-5-14(19-16)11-20-7-8-21-15-4-3-13(17)9-12(15)10-20/h3-6,9H,2,7-8,10-11H2,1H3
• InChIKey: JXNYBSWJZZTNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[(2-ethylpyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[(2-ethylpyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[(2-ethylpyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0160146
• LogD (pH = 7.4): 3.2120328
• Log P: 3.2152033
• Molar Refractivity: 83.9057 cm^3
• Polarizability: 32.430637 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -2.19
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3