4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 834549
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: c1(c([nH]nc1C)C)CCN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H25N3O2S/c1-13-4-5-20(27-13)16-10-17-12-24(8-9-26-21(17)19(25)11-16)7-6-18-14(2)22-23-15(18)3/h4-5,10-11,25H,6-9,12H2,1-3H3,(H,22,23)
• InChIKey: UDDUIPFUTIMJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.532633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7875106
• LogD (pH = 7.4): 3.4988635
• Log P: 3.8625674
• Molar Refractivity: 110.9544 cm^3
• Polarizability: 42.818817 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.67
• LOG S: -4.12
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4