5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-N-ethylpyrimidin-2-amine

• ChemBase ID: 709375
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: N1(C(=O)c2cnc(nc2)NCC)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H17ClN4O2/c1-2-18-16-19-8-12(9-20-16)15(22)21-5-6-23-14-4-3-13(17)7-11(14)10-21/h3-4,7-9H,2,5-6,10H2,1H3,(H,18,19,20)
• InChIKey: SKYOYSVYLOUFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-N-ethylpyrimidin-2-amine
• Synonyms: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8553348
• LogD (pH = 7.4): 1.8554205
• Log P: 1.8554215
• Molar Refractivity: 90.3941 cm^3
• Polarizability: 33.170918 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.15
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3