4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)pyridin-2-amine

• ChemBase ID: 415634
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)c1cc(ncc1)N
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C17H19N3O2/c1-22-15-3-2-12-5-8-20(9-6-13(12)10-15)17(21)14-4-7-19-16(18)11-14/h2-4,7,10-11H,5-6,8-9H2,1H3,(H2,18,19)
• InChIKey: YJKKNBUOEITNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)pyridin-2-amine
• IUPAC Traditional name: 4-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyridin-2-amine
• Synonyms: 4-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5930774
• LogD (pH = 7.4): 1.7126708
• Log P: 1.7144489
• Molar Refractivity: 86.9272 cm^3
• Polarizability: 32.14855 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -2.8
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2