7-(3-chlorophenyl)-4-(furan-2-carbonyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 316876
• Molecular Formular: C26H26ClNO5
• Molecular Mass: 467.94134
• Monoisotopic Mass: 467.14995062
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)c1ccco1
• InChI: InChI=1S/C26H26ClNO5/c27-21-6-3-5-18(14-21)19-13-20-16-28(26(29)23-8-4-11-31-23)9-12-32-25(20)24(15-19)33-17-22-7-1-2-10-30-22/h3-6,8,11,13-15,22H,1-2,7,9-10,12,16-17H2
• InChIKey: YEBFJXZELXZNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(furan-2-carbonyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(furan-2-carbonyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-4-(2-furoyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6835184
• LogD (pH = 7.4): 4.6835184
• Log P: 4.6835184
• Molar Refractivity: 125.6874 cm^3
• Polarizability: 49.594097 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.47
• LOG S: -6.18
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 5