N-[5-({7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide

• ChemBase ID: 713433
• Molecular Formular: C25H28N2O3S
• Molecular Mass: 436.56642
• Monoisotopic Mass: 436.18206377
• SMILES: c1(sc(cc1)CN1Cc2cc(C(c3ccccc3)OCC)ccc2OCC1)NC(=O)C
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C25H28N2O3S/c1-3-29-25(19-7-5-4-6-8-19)20-9-11-23-21(15-20)16-27(13-14-30-23)17-22-10-12-24(31-22)26-18(2)28/h4-12,15,25H,3,13-14,16-17H2,1-2H3,(H,26,28)
• InChIKey: PJRDMIMZGIUDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide
• IUPAC Traditional name: N-[5-({7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide
• Synonyms: N-(5-{[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2568083
• LogD (pH = 7.4): 4.530614
• Log P: 4.643332
• Molar Refractivity: 125.2188 cm^3
• Polarizability: 48.094326 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -5.48
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5