3-(2-amino-1,3-thiazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propan-1-one

• ChemBase ID: 495106
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: n1c(scc1CCC(=O)N1CCc2c(CC1)ccc(c2)OC)N
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O2S/c1-22-15-4-2-12-6-8-20(9-7-13(12)10-15)16(21)5-3-14-11-23-17(18)19-14/h2,4,10-11H,3,5-9H2,1H3,(H2,18,19)
• InChIKey: XSSCXYDNRZPSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
• Synonyms: 4-[3-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-3-oxopropyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9182372
• LogD (pH = 7.4): 1.9785275
• Log P: 1.9793566
• Molar Refractivity: 91.6809 cm^3
• Polarizability: 34.727337 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.67
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4