2-(3,4-dimethoxyphenyl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 420371
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H33N3O4/c1-4-30(18-21-9-11-29-12-10-21)19-23-6-7-25-24(15-23)20-31(13-14-35-25)28(32)17-22-5-8-26(33-2)27(16-22)34-3/h5-12,15-16H,4,13-14,17-20H2,1-3H3
• InChIKey: ZSDQMBKNQLLIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• Synonyms: ({4-[(3,4-dimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)ethyl(4-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.39164498
• LogD (pH = 7.4): 2.162265
• Log P: 3.1363435
• Molar Refractivity: 136.7614 cm^3
• Polarizability: 52.8975 Å^3
• Polar Surface Area: 64.13 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: 4.37
• LOG S: -2.96
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 6