9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 392669
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)C/C(=C/c1ccccc1)/C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C/C(=C/c1ccccc1)/C)c1cccc(n1)OC
• InChI: InChI=1S/C26H28N2O3/c1-19(14-20-8-5-4-6-9-20)17-28-12-13-31-26-22(18-28)15-21(16-24(26)29-2)23-10-7-11-25(27-23)30-3/h4-11,14-16H,12-13,17-18H2,1-3H3/b19-14+
• InChIKey: MOVLJSXOPVCZFT-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2421362
• LogD (pH = 7.4): 4.889557
• Log P: 5.2577147
• Molar Refractivity: 124.1553 cm^3
• Polarizability: 49.262974 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.9
• LOG S: -5.06
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4