ethyl 4-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase ID: 537532
• Molecular Formular: C23H30N2O4S
• Molecular Mass: 430.5603
• Monoisotopic Mass: 430.19262845
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C23H30N2O4S/c1-4-28-23(26)24-9-7-19(8-10-24)25-11-12-29-22-18(15-25)13-17(14-20(22)27-3)21-6-5-16(2)30-21/h5-6,13-14,19H,4,7-12,15H2,1-3H3
• InChIKey: NESTYJPTBWDKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8712827
• LogD (pH = 7.4): 3.4462564
• Log P: 3.727809
• Molar Refractivity: 118.735 cm^3
• Polarizability: 47.104607 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.87
• LOG S: -5.71
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2