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

• ChemBase ID: 593899
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2ccc(c(c2OC)OC)OC)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H34N2O5/c1-5-6-10-19-17-27(16-18-9-7-8-11-21(18)32-19)15-14-26-25(28)20-12-13-22(29-2)24(31-4)23(20)30-3/h7-9,11-13,19H,5-6,10,14-17H2,1-4H3,(H,26,28)
• InChIKey: XRHODQOGWOJNBI-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-trimethoxybenzamide
• IUPAC Traditional name: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trimethoxybenzamide
• Synonyms: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,3,4-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.052651
• LogD (pH = 7.4): 3.578246
• Log P: 3.8167045
• Molar Refractivity: 124.6934 cm^3
• Polarizability: 48.359642 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.52
• LOG S: -4.76
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5