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

• ChemBase ID: 624773
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: N1(CC(=O)N2CCC(C(=O)OC)CC2)Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CC(=O)N2CCC(CC2)C(=O)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H30N2O5/c1-4-17-13-22(12-16-11-18(26-2)5-6-19(16)28-17)14-20(24)23-9-7-15(8-10-23)21(25)27-3/h5-6,11,15,17H,4,7-10,12-14H2,1-3H3
• InChIKey: APJUFTMHAYCKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.44843367
• LogD (pH = 7.4): 1.6195316
• Log P: 1.70427
• Molar Refractivity: 105.3521 cm^3
• Polarizability: 41.365166 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.5
• LOG S: -1.97
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3