2-ethyl-7-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 863406
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c[nH]nc2c2ccc(cc2)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H27N3O3/c1-4-19-15-26(13-17-11-21(28-3)9-10-22(17)29-19)14-18-12-24-25-23(18)16-5-7-20(27-2)8-6-16/h5-12,19H,4,13-15H2,1-3H3,(H,24,25)
• InChIKey: SYBLDFZNHBCSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-7-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-ethyl-7-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-ethyl-7-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0320506
• LogD (pH = 7.4): 3.7534318
• Log P: 4.270934
• Molar Refractivity: 114.0283 cm^3
• Polarizability: 45.242672 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.79
• LOG S: -2.94
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3