7-chloro-2-methyl-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 819932
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1nc(ccc1)C
• Canonical SMILES: CC1CN(Cc2cccc(n2)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C17H19ClN2O/c1-12-4-3-5-16(19-12)11-20-9-13(2)21-17-7-6-15(18)8-14(17)10-20/h3-8,13H,9-11H2,1-2H3
• InChIKey: BZBYTWPGEPLPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-methyl-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-2-methyl-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-2-methyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.690458
• LogD (pH = 7.4): 3.3079
• Log P: 3.3257089
• Molar Refractivity: 84.8435 cm^3
• Polarizability: 33.31914 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.1
• LOG S: -2.85
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2