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

• ChemBase ID: 667360
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCn1nccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCn1cccn1)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-15-4-5-19(26-15)16-12-17-14-22(8-9-23-7-3-6-21-23)10-11-25-20(17)18(13-16)24-2/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: HWVBIWQALXVVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.046242
• LogD (pH = 7.4): 3.5233166
• Log P: 3.7275903
• Molar Refractivity: 115.6329 cm^3
• Polarizability: 41.206932 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -3.99
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5