2-butyl-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 835653
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)Cc1oc(cc1)COC
• Canonical SMILES: CCCCC1CN(Cc2ccc(o2)COC)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H27NO3/c1-3-4-8-17-13-21(12-16-7-5-6-9-20(16)24-17)14-18-10-11-19(23-18)15-22-2/h5-7,9-11,17H,3-4,8,12-15H2,1-2H3
• InChIKey: HNKGOEUQEUFEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-butyl-4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-butyl-4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9466479
• LogD (pH = 7.4): 3.6065104
• Log P: 3.9941788
• Molar Refractivity: 95.6878 cm^3
• Polarizability: 37.357452 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -3.14
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4