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

• ChemBase ID: 451714
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1CNCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1CNCC1
• InChI: InChI=1S/C21H21N3O3S/c25-17-10-14(20-23-16-3-1-2-4-18(16)28-20)9-15-12-24(7-8-27-19(15)17)21(26)13-5-6-22-11-13/h1-4,9-10,13,22,25H,5-8,11-12H2
• InChIKey: VBJJXRQANXNJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.283532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73659486
• LogD (pH = 7.4): -0.13962579
• Log P: 1.4644833
• Molar Refractivity: 117.1959 cm^3
• Polarizability: 43.181377 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: 2.77
• LOG S: -4.45
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2