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

• ChemBase ID: 408527
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C22H28N2O3S/c1-3-26-22(25)23-9-6-19(7-10-23)24-13-18-12-16(2)4-5-20(18)27-21(14-24)17-8-11-28-15-17/h4-5,8,11-12,15,19,21H,3,6-7,9-10,13-14H2,1-2H3
• InChIKey: SWYOGOMLNXBQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.159452
• LogD (pH = 7.4): 3.667817
• Log P: 3.8933494
• Molar Refractivity: 111.6192 cm^3
• Polarizability: 43.234604 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.39
• LOG S: -6.0
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2