1-[3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]piperidin-2-one

• ChemBase ID: 412962
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-14-12-21(13-15-6-7-16(24-2)11-17(15)25-14)19(23)8-10-20-9-4-3-5-18(20)22/h6-7,11,14H,3-5,8-10,12-13H2,1-2H3
• InChIKey: QTBPCDUZCPQQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]piperidin-2-one
• IUPAC Traditional name: 1-[3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]piperidin-2-one
• Synonyms: 1-[3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0982215
• LogD (pH = 7.4): 1.0982217
• Log P: 1.0982217
• Molar Refractivity: 94.144 cm^3
• Polarizability: 36.59747 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -0.9
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3