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

• ChemBase ID: 586506
• Molecular Formular: C14H14ClN3O2S
• Molecular Mass: 323.79786
• Monoisotopic Mass: 323.04952538
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C14H14ClN3O2S/c1-16-14-17-11(8-21-14)13(19)18-4-5-20-12-3-2-10(15)6-9(12)7-18/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
• InChIKey: GVOONJIOPOQMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4722233
• LogD (pH = 7.4): 2.472231
• Log P: 2.4722311
• Molar Refractivity: 83.3449 cm^3
• Polarizability: 30.947144 Å^3
• Polar Surface Area: 54.46 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: 0.97
• LOG S: -2.39
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2