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

• ChemBase ID: 505057
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCOc2c(C1)cc(cc2OC)c1cccc(n1)OC)\C
• InChI: InChI=1S/C21H26N2O3/c1-5-15(2)13-23-9-10-26-21-17(14-23)11-16(12-19(21)24-3)18-7-6-8-20(22-18)25-4/h5-8,11-12H,9-10,13-14H2,1-4H3/b15-5+
• InChIKey: SMGRTULBSGXRJS-PJQLUOCWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.085998
• LogD (pH = 7.4): 3.7078664
• Log P: 4.0412107
• Molar Refractivity: 104.0603 cm^3
• Polarizability: 41.404556 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.83
• LOG S: -3.71
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 3