9-methoxy-4-(1-methylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 324976
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C)c1ccc(s1)C
• InChI: InChI=1S/C21H28N2O2S/c1-15-4-5-20(26-15)16-12-17-14-23(18-6-8-22(2)9-7-18)10-11-25-21(17)19(13-16)24-3/h4-5,12-13,18H,6-11,14H2,1-3H3
• InChIKey: PCGHTVKGGOAXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-4-(1-methylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-4-(1-methylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-4-(1-methylpiperidin-4-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.63454497
• LogD (pH = 7.4): 1.7598398
• Log P: 3.5248156
• Molar Refractivity: 108.0916 cm^3
• Polarizability: 43.063644 Å^3
• Polar Surface Area: 24.94 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: 3.91
• LOG S: -4.25
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3