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

• ChemBase ID: 690411
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: N1(C(=O)[C@@H]2OCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)[C@H]1CCCO1
• InChI: InChI=1S/C19H21NO4S/c1-12-4-5-17(25-12)13-9-14-11-20(19(22)16-3-2-7-23-16)6-8-24-18(14)15(21)10-13/h4-5,9-10,16,21H,2-3,6-8,11H2,1H3/t16-/m1/s1
• InChIKey: XTFLDXSVLQBHGY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0226007
• LogD (pH = 7.4): 3.0193913
• Log P: 3.022642
• Molar Refractivity: 96.1691 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: 1.94
• LOG S: -3.48
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2