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

• ChemBase ID: 465517
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)[C@H]1NCCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)[C@@H]1CCCN1
• InChI: InChI=1S/C21H21N3O3S/c25-17-11-13(20-23-15-4-1-2-6-18(15)28-20)10-14-12-24(8-9-27-19(14)17)21(26)16-5-3-7-22-16/h1-2,4,6,10-11,16,22,25H,3,5,7-9,12H2/t16-/m0/s1
• InChIKey: ASBWQVSIGKBWEQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(2S)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(2S)-pyrrolidine-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-L-prolyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.192779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39828825
• LogD (pH = 7.4): 0.5272515
• Log P: 1.925417
• Molar Refractivity: 116.9399 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: 2.73
• LOG S: -4.42
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2