1-cyclobutanecarbonyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 860792
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c24-21(18-6-3-7-18)23-11-4-10-22(12-13-23)16-17-9-14-25-20-8-2-1-5-19(20)15-17/h1-2,5,8,17-18H,3-4,6-7,9-16H2
• InChIKey: YKYLHGSXJWESKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(cyclobutylcarbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32683548
• LogD (pH = 7.4): 1.3593388
• Log P: 2.7399797
• Molar Refractivity: 100.3468 cm^3
• Polarizability: 39.101997 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.7
• LOG S: -4.86
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3