7-(1-benzothiophen-3-yl)-9-ethoxy-4-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 350211
• Molecular Formular: C24H21NO4S
• Molecular Mass: 419.49284
• Monoisotopic Mass: 419.11912916
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)c2occc2)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1csc2c1cccc2
• InChI: InChI=1S/C24H21NO4S/c1-2-27-21-13-16(19-15-30-22-8-4-3-6-18(19)22)12-17-14-25(9-11-29-23(17)21)24(26)20-7-5-10-28-20/h3-8,10,12-13,15H,2,9,11,14H2,1H3
• InChIKey: AXNHCLBUMXZKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4491487
• LogD (pH = 7.4): 4.4491487
• Log P: 4.4491487
• Molar Refractivity: 116.1156 cm^3
• Polarizability: 46.56642 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.52
• LOG S: -6.08
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2