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

• ChemBase ID: 618017
• Molecular Formular: C20H18N2O3S
• Molecular Mass: 366.43352
• Monoisotopic Mass: 366.10381345
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccnc1
• InChI: InChI=1S/C20H18N2O3S/c1-13-4-5-18(26-13)15-9-16-12-22(7-8-25-19(16)17(23)10-15)20(24)14-3-2-6-21-11-14/h2-6,9-11,23H,7-8,12H2,1H3
• InChIKey: FPROIXQKSBNKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2105594
• LogD (pH = 7.4): 3.2121985
• Log P: 3.2155116
• Molar Refractivity: 100.943 cm^3
• Polarizability: 39.28837 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.37
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2