9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 821469
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCc1c[nH]nc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCc1c[nH]nc1)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-3-4-19(26-14)16-9-17-13-23(6-5-15-11-21-22-12-15)7-8-25-20(17)18(10-16)24-2/h3-4,9-12H,5-8,13H2,1-2H3,(H,21,22)
• InChIKey: RCZHBAMXIJDGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5255759
• LogD (pH = 7.4): 3.2593746
• Log P: 3.8153276
• Molar Refractivity: 105.6955 cm^3
• Polarizability: 41.20903 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.77
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5