ethyl 4-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase ID: 590200
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: N1(C(=O)OCC)CCC(N2Cc3c(OCC2)ccc(c3)CN2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O3/c1-2-32-27(31)29-13-10-25(11-14-29)30-15-16-33-26-8-7-21(17-24(26)20-30)18-28-12-9-22-5-3-4-6-23(22)19-28/h3-8,17,25H,2,9-16,18-20H2,1H3
• InChIKey: JEQKCIVHLHGWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.76841
• LogD (pH = 7.4): 2.5895824
• Log P: 3.5210044
• Molar Refractivity: 131.6543 cm^3
• Polarizability: 50.90412 Å^3
• Polar Surface Area: 45.25 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: 4.4
• LOG S: -4.25
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 3