7-(1,3-benzothiazol-2-yl)-4-(pyrazine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 562218
• Molecular Formular: C21H16N4O3S
• Molecular Mass: 404.44174
• Monoisotopic Mass: 404.09431139
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1nccnc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cnccn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H16N4O3S/c26-17-10-13(20-24-15-3-1-2-4-18(15)29-20)9-14-12-25(7-8-28-19(14)17)21(27)16-11-22-5-6-23-16/h1-6,9-11,26H,7-8,12H2
• InChIKey: LLPCRAUGZRRPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(pyrazine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(pyrazine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(pyrazin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310658
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4782395
• LogD (pH = 7.4): 2.473186
• Log P: 2.4784515
• Molar Refractivity: 117.504 cm^3
• Polarizability: 42.61282 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -3.94
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2