2-butyl-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 336740
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C(=O)C2OCCC2)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)C(=O)C1CCCO1
• InChI: InChI=1S/C18H25NO3/c1-2-3-8-15-13-19(18(20)17-10-6-11-21-17)12-14-7-4-5-9-16(14)22-15/h4-5,7,9,15,17H,2-3,6,8,10-13H2,1H3
• InChIKey: KXZPVJUWENOTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-butyl-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-butyl-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.883722
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0842078
• LogD (pH = 7.4): 3.0842078
• Log P: 3.0842078
• Molar Refractivity: 85.2506 cm^3
• Polarizability: 33.54165 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -2.7
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2