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

• ChemBase ID: 823361
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc(cc(c4)OC)OC)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cc(OC)cc(c1)OC)CC
• InChI: InChI=1S/C29H41N3O4/c1-5-32(6-2)29(33)24-8-7-11-30(20-24)18-22-9-10-28-25(14-22)21-31(12-13-36-28)19-23-15-26(34-3)17-27(16-23)35-4/h9-10,14-17,24H,5-8,11-13,18-21H2,1-4H3
• InChIKey: PVMLHYFYFRESRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(3,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-({4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide
• Synonyms: 1-{[4-(3,5-dimethoxybenzyl)-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): -0.6993594
• LogD (pH = 7.4): 2.1170287
• Log P: 3.5190172
• Molar Refractivity: 144.5173 cm^3
• Polarizability: 56.052048 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.89
• LOG S: -2.3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 5