2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

• ChemBase ID: 334797
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCC1CN(CC(=O)NCc2ccc(c(c2)OC)OC)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H32N2O4/c1-4-5-9-20-16-26(15-19-8-6-7-10-21(19)30-20)17-24(27)25-14-18-11-12-22(28-2)23(13-18)29-3/h6-8,10-13,20H,4-5,9,14-17H2,1-3H3,(H,25,27)
• InChIKey: LUJCHIFEAZCCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• Synonyms: 2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(3,4-dimethoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3919628
• LogD (pH = 7.4): 3.6187344
• Log P: 3.7175286
• Molar Refractivity: 117.5822 cm^3
• Polarizability: 46.049583 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.81
• LOG S: -3.88
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5