2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 655606
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(N2CCc3c(CC2)ccc(c3)OC)c(C#N)cccn1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)c1ncccc1C#N
• InChI: InChI=1S/C17H17N3O/c1-21-16-5-4-13-6-9-20(10-7-14(13)11-16)17-15(12-18)3-2-8-19-17/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: LRWOWODBBXPDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2086058
• LogD (pH = 7.4): 3.209511
• Log P: 3.2095225
• Molar Refractivity: 83.5052 cm^3
• Polarizability: 30.994497 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -4.26
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 2