2-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase ID: 788937
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: N1(C(=O)C2Cc3c(OCC2)cccc3)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H20N2O2/c22-19(21-12-16(13-21)17-6-3-4-9-20-17)15-8-10-23-18-7-2-1-5-14(18)11-15/h1-7,9,15-16H,8,10-13H2
• InChIKey: OVHZVCTXZXAYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 2-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyridine
• Synonyms: 2-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)azetidin-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1808574
• LogD (pH = 7.4): 2.2133996
• Log P: 2.213832
• Molar Refractivity: 87.6091 cm^3
• Polarizability: 34.17945 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -1.98
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2