5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-4-ethyl-1,3-thiazol-2-amine

• ChemBase ID: 459371
• Molecular Formular: C15H16ClN3O2S
• Molecular Mass: 337.82444
• Monoisotopic Mass: 337.06517545
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCOc2c(C1)cc(Cl)cc2)N
• InChI: InChI=1S/C15H16ClN3O2S/c1-2-11-13(22-15(17)18-11)14(20)19-5-6-21-12-4-3-10(16)7-9(12)8-19/h3-4,7H,2,5-6,8H2,1H3,(H2,17,18)
• InChIKey: OVPKBNPMKSVMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.803662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.747035
• LogD (pH = 7.4): 2.748997
• Log P: 2.749022
• Molar Refractivity: 87.226 cm^3
• Polarizability: 32.69855 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: 1.77
• LOG S: -3.17
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2