1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 833100
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-19(15-23-12-13-26-18-5-2-1-4-16(18)14-23)24-10-6-17(7-11-24)27-20-21-8-3-9-22-20/h1-5,8-9,17H,6-7,10-15H2
• InChIKey: YCUFEUMGZMDDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrimidin-2-yloxy)piperidin-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-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• Synonyms: 4-{2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.014831742
• LogD (pH = 7.4): 1.0482414
• Log P: 1.1113261
• Molar Refractivity: 101.3896 cm^3
• Polarizability: 39.194546 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.69
• LOG S: -3.33
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4