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

• ChemBase ID: 758773
• Molecular Formular: C21H21N3O4S
• Molecular Mass: 411.47414
• Monoisotopic Mass: 411.12527717
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1NCCOC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1COCCN1
• InChI: InChI=1S/C21H21N3O4S/c25-17-10-13(20-23-15-3-1-2-4-18(15)29-20)9-14-11-24(6-8-28-19(14)17)21(26)16-12-27-7-5-22-16/h1-4,9-10,16,22,25H,5-8,11-12H2
• InChIKey: IHERTWLORSKTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313019
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6307784
• LogD (pH = 7.4): 2.013063
• Log P: 2.175678
• Molar Refractivity: 118.4734 cm^3
• Polarizability: 43.87688 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.84
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2