7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 415057
• Molecular Formular: C24H24N2O2S
• Molecular Mass: 404.52456
• Monoisotopic Mass: 404.15584902
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C3)Cc2[nH]ccc2)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)Cc1ccc[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C24H24N2O2S/c1-2-27-22-13-17(21-16-29-23-8-4-3-7-20(21)23)12-18-14-26(10-11-28-24(18)22)15-19-6-5-9-25-19/h3-9,12-13,16,25H,2,10-11,14-15H2,1H3
• InChIKey: HDKZLSSIMXXFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.217258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4964864
• LogD (pH = 7.4): 4.878672
• Log P: 5.0321918
• Molar Refractivity: 118.0319 cm^3
• Polarizability: 48.007458 Å^3
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.51
• LOG S: -5.88
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 3