7-(5-methylthiophen-2-yl)-4-(1H-pyrazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 537005
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: N1(C(=O)c2n[nH]cc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H17N3O3S/c1-11-2-3-16(25-11)12-8-13-10-21(18(23)14-4-5-19-20-14)6-7-24-17(13)15(22)9-12/h2-5,8-9,22H,6-7,10H2,1H3,(H,19,20)
• InChIKey: KJROZKIGDHELPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methylthiophen-2-yl)-4-(1H-pyrazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(5-methylthiophen-2-yl)-4-(1H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(5-methyl-2-thienyl)-4-(1H-pyrazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.452384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1231685
• LogD (pH = 7.4): 3.1194088
• Log P: 3.1232183
• Molar Refractivity: 96.4153 cm^3
• Polarizability: 37.01692 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.49
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2