7-chloro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 336939
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H23ClN2O/c1-12-10-19(15-5-7-18(2)8-6-15)11-13-9-14(17)3-4-16(13)20-12/h3-4,9,12,15H,5-8,10-11H2,1-2H3
• InChIKey: LGMIHWZHLJSBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4270511
• LogD (pH = 7.4): 0.890318
• Log P: 2.632872
• Molar Refractivity: 83.7696 cm^3
• Polarizability: 32.86674 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -1.86
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 1