methyl 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoate

• ChemBase ID: 744254
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C18H21NO4S/c1-11-4-5-16(24-11)13-8-14-10-19(12(2)18(21)22-3)6-7-23-17(14)15(20)9-13/h4-5,8-9,12,20H,6-7,10H2,1-3H3
• InChIKey: ISJCFSMSIIDMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4002721
• LogD (pH = 7.4): 3.539358
• Log P: 3.544757
• Molar Refractivity: 93.5058 cm^3
• Polarizability: 37.418243 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -3.58
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4