7-chloro-4-(furan-3-ylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 403226
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cocc1
• Canonical SMILES: CC1CN(Cc2ccoc2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C15H16ClNO2/c1-11-7-17(8-12-4-5-18-10-12)9-13-6-14(16)2-3-15(13)19-11/h2-6,10-11H,7-9H2,1H3
• InChIKey: YMYQZVFLAWEBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(furan-3-ylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-(furan-3-ylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-(3-furylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.311872
• LogD (pH = 7.4): 3.4027345
• Log P: 3.4707847
• Molar Refractivity: 75.4445 cm^3
• Polarizability: 29.321123 Å^3
• Polar Surface Area: 25.61 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: 4.28
• LOG S: -2.38
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 2