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

• ChemBase ID: 625742
• Molecular Formular: C28H38N2O5S
• Molecular Mass: 514.67672
• Monoisotopic Mass: 514.25014333
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C28H38N2O5S/c1-3-32-28(31)29-11-9-23(10-12-29)30-13-15-34-27-22(18-30)16-21(26-8-7-20(2)36-26)17-25(27)35-19-24-6-4-5-14-33-24/h7-8,16-17,23-24H,3-6,9-15,18-19H2,1-2H3
• InChIKey: PPQUALLNHMZHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7347999
• LogD (pH = 7.4): 4.309592
• Log P: 4.5909667
• Molar Refractivity: 141.5907 cm^3
• Polarizability: 56.27812 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.66
• LOG S: -7.2
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 5