1-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase ID: 847279
• Molecular Formular: C29H39N3O4
• Molecular Mass: 493.63766
• Monoisotopic Mass: 493.29405674
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc5c(OCCO5)cc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C29H39N3O4/c1-3-32(4-2)29(33)24-6-5-11-30(20-24)18-22-7-9-26-25(16-22)21-31(12-13-34-26)19-23-8-10-27-28(17-23)36-15-14-35-27/h7-10,16-17,24H,3-6,11-15,18-21H2,1-2H3
• InChIKey: LUOGLAAMXIHFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• Synonyms: 1-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.88080436
• LogD (pH = 7.4): 1.9437531
• Log P: 3.3474922
• Molar Refractivity: 142.5483 cm^3
• Polarizability: 55.32291 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.8
• LOG S: -2.5
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 5