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

• ChemBase ID: 324429
• Molecular Formular: C21H16N4O3S
• Molecular Mass: 404.44174
• Monoisotopic Mass: 404.09431139
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1ncncc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccncn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H16N4O3S/c26-17-10-13(20-24-15-3-1-2-4-18(15)29-20)9-14-11-25(7-8-28-19(14)17)21(27)16-5-6-22-12-23-16/h1-6,9-10,12,26H,7-8,11H2
• InChIKey: CLSNCGPJEYFXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -4.06

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.310658
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9900723
• LogD (pH = 7.4): 2.9850204
• Log P: 2.990286
• Molar Refractivity: 118.4821 cm^3
• Polarizability: 42.6156 Å^3
• Polar Surface Area: 88.44 Å^2