1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 382236
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-20(23-11-5-8-18(23)17-7-3-4-10-21-17)15-22-12-13-25-19-9-2-1-6-16(19)14-22/h1-4,6-7,9-10,18H,5,8,11-15H2
• InChIKey: JPSXUSUISHUXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 4-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9286998
• LogD (pH = 7.4): 1.8660254
• Log P: 1.9098655
• Molar Refractivity: 96.0149 cm^3
• Polarizability: 37.544933 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -2.17
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3