7-(2,3-dimethoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 793201
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc[nH]1)c1cccc(c1OC)OC
• InChI: InChI=1S/C23H26N2O4/c1-26-20-8-4-7-19(23(20)28-3)16-12-17-14-25(15-18-6-5-9-24-18)10-11-29-22(17)21(13-16)27-2/h4-9,12-13,24H,10-11,14-15H2,1-3H3
• InChIKey: FMAMPYALCAJGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.217258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.047285
• LogD (pH = 7.4): 3.3587666
• Log P: 3.4840162
• Molar Refractivity: 112.8696 cm^3
• Polarizability: 44.976765 Å^3
• Polar Surface Area: 55.95 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: 3.04
• LOG S: -3.97
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3