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

• ChemBase ID: 516286
• Molecular Formular: C26H36N2O5
• Molecular Mass: 456.57444
• Monoisotopic Mass: 456.26242226
• SMILES: c1(c(cc(cc1OC)CC(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2)OC)OC
• Canonical SMILES: CCCCC1CN(CCNC(=O)Cc2cc(OC)c(c(c2)OC)OC)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H36N2O5/c1-5-6-10-21-18-28(17-20-9-7-8-11-22(20)33-21)13-12-27-25(29)16-19-14-23(30-2)26(32-4)24(15-19)31-3/h7-9,11,14-15,21H,5-6,10,12-13,16-18H2,1-4H3,(H,27,29)
• InChIKey: WJLQAPHLOCYYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8019379
• LogD (pH = 7.4): 3.4407616
• Log P: 3.79687
• Molar Refractivity: 128.7448 cm^3
• Polarizability: 50.412384 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.4
• LOG S: -4.55
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6