1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase ID: 787248
• Molecular Formular: C24H24ClNO4
• Molecular Mass: 425.90466
• Monoisotopic Mass: 425.13938593
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2occc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCc2ccco2)c2c(c1)CN(CCO2)C(=O)C(C)C
• InChI: InChI=1S/C24H24ClNO4/c1-16(2)24(27)26-8-10-29-23-19(14-26)11-18(17-5-3-6-20(25)12-17)13-22(23)30-15-21-7-4-9-28-21/h3-7,9,11-13,16H,8,10,14-15H2,1-2H3
• InChIKey: WVWUDEDNWKUPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• Synonyms: 7-(3-chlorophenyl)-9-(2-furylmethoxy)-4-isobutyryl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.934181
• LogD (pH = 7.4): 4.934181
• Log P: 4.934181
• Molar Refractivity: 115.9752 cm^3
• Polarizability: 46.14551 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.05
• LOG S: -5.54
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4