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

• ChemBase ID: 771290
• Molecular Formular: C29H27N3O2S
• Molecular Mass: 481.60858
• Monoisotopic Mass: 481.18239812
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C3)Cc2[nH]ccc2)csc2c1cccc2
• Canonical SMILES: c1ccc(nc1)CCOc1cc(cc2c1OCCN(C2)Cc1ccc[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C29H27N3O2S/c1-2-9-28-25(8-1)26(20-35-28)21-16-22-18-32(19-24-7-5-12-31-24)13-15-34-29(22)27(17-21)33-14-10-23-6-3-4-11-30-23/h1-9,11-12,16-17,20,31H,10,13-15,18-19H2
• InChIKey: SJIBSCRIUWTDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.217258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.77746
• LogD (pH = 7.4): 5.3442664
• Log P: 5.500669
• Molar Refractivity: 139.9162 cm^3
• Polarizability: 56.627426 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.58
• LOG S: -7.25
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7