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

• ChemBase ID: 697118
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1CCNCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1CCNCC1
• InChI: InChI=1S/C22H23N3O3S/c26-18-12-15(21-24-17-3-1-2-4-19(17)29-21)11-16-13-25(9-10-28-20(16)18)22(27)14-5-7-23-8-6-14/h1-4,11-12,14,23,26H,5-10,13H2
• InChIKey: UXECFZVFYHABAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43956307
• LogD (pH = 7.4): 0.29053476
• Log P: 1.827676
• Molar Refractivity: 121.9509 cm^3
• Polarizability: 45.023655 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -4.88
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2