1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 863598
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)C(N1CCCC1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-27-20-7-6-17-8-13-25(14-9-18(17)15-20)22(26)21(24-11-2-3-12-24)19-5-4-10-23-16-19/h4-7,10,15-16,21H,2-3,8-9,11-14H2,1H3
• InChIKey: ZOGTYKLJUJFNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 7-methoxy-3-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35863212
• LogD (pH = 7.4): 1.9868745
• Log P: 2.3284683
• Molar Refractivity: 106.5707 cm^3
• Polarizability: 41.227665 Å^3
• Polar Surface Area: 45.67 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: 2.79
• LOG S: -2.95
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4