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

• ChemBase ID: 459250
• Molecular Formular: C26H25NO5S
• Molecular Mass: 463.5454
• Monoisotopic Mass: 463.14534391
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)c2oc(cc2)COC)C3)csc2c1cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OCC)c1csc2c1cccc2
• InChI: InChI=1S/C26H25NO5S/c1-3-30-23-13-17(21-16-33-24-7-5-4-6-20(21)24)12-18-14-27(10-11-31-25(18)23)26(28)22-9-8-19(32-22)15-29-2/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3
• InChIKey: IPKJSXVLJXKKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2449265
• LogD (pH = 7.4): 4.2449265
• Log P: 4.2449265
• Molar Refractivity: 127.5602 cm^3
• Polarizability: 50.93187 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.3
• LOG S: -6.05
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 3