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

• ChemBase ID: 498281
• Molecular Formular: C15H16ClNOS
• Molecular Mass: 293.81164
• Monoisotopic Mass: 293.06411282
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1sccc1
• Canonical SMILES: CC1CN(Cc2cccs2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C15H16ClNOS/c1-11-8-17(10-14-3-2-6-19-14)9-12-7-13(16)4-5-15(12)18-11/h2-7,11H,8-10H2,1H3
• InChIKey: QSIKXKRATVKVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5689075
• LogD (pH = 7.4): 4.0417733
• Log P: 4.2434206
• Molar Refractivity: 79.821 cm^3
• Polarizability: 31.107365 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.75
• LOG S: -3.45
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2