3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yl)ethyl]propanamide

• ChemBase ID: 421613
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CCC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cccc2)NCCc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-16-14-23(15-18-6-2-3-7-19(18)25-16)12-9-20(24)22-11-8-17-5-4-10-21-13-17/h2-7,10,13,16H,8-9,11-12,14-15H2,1H3,(H,22,24)
• InChIKey: REELUDSAEMGFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(3-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.531113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9216272
• LogD (pH = 7.4): 0.9364334
• Log P: 1.9292128
• Molar Refractivity: 98.2273 cm^3
• Polarizability: 38.276962 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.87
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6