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

• ChemBase ID: 453887
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: N1(C(=O)C2COCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1COCC1
• InChI: InChI=1S/C19H21NO4S/c1-12-2-3-17(25-12)14-8-15-10-20(19(22)13-4-6-23-11-13)5-7-24-18(15)16(21)9-14/h2-3,8-9,13,21H,4-7,10-11H2,1H3
• InChIKey: DQYXETGONIQDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.711313
• LogD (pH = 7.4): 2.7081037
• Log P: 2.7113543
• Molar Refractivity: 96.4251 cm^3
• Polarizability: 38.145924 Å^3
• Polar Surface Area: 59.0 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: 1.98
• LOG S: -3.51
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2