7-(1,3-benzothiazol-2-yl)-9-hydroxy-N,N-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase ID: 527378
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)N(C)C
• InChI: InChI=1S/C19H19N3O3S/c1-21(2)19(24)22-7-8-25-17-13(11-22)9-12(10-15(17)23)18-20-14-5-3-4-6-16(14)26-18/h3-6,9-10,23H,7-8,11H2,1-2H3
• InChIKey: UDJKOBSZSHFTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-9-hydroxy-N,N-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-9-hydroxy-N,N-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• Synonyms: 7-(1,3-benzothiazol-2-yl)-9-hydroxy-N,N-dimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7873664
• LogD (pH = 7.4): 2.7823114
• Log P: 2.787578
• Molar Refractivity: 109.9894 cm^3
• Polarizability: 39.835884 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.81
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 1