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

• ChemBase ID: 780552
• Molecular Formular: C20H19N3O3S
• Molecular Mass: 381.44816
• Monoisotopic Mass: 381.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1(CC1)N)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)C1(N)CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19N3O3S/c21-20(5-6-20)19(25)23-7-8-26-17-13(11-23)9-12(10-15(17)24)18-22-14-3-1-2-4-16(14)27-18/h1-4,9-10,24H,5-8,11,21H2
• InChIKey: PHSFORHKFWRDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.348353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1336586
• LogD (pH = 7.4): 1.523249
• Log P: 2.203483
• Molar Refractivity: 112.13 cm^3
• Polarizability: 41.339478 Å^3
• Polar Surface Area: 88.68 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: 2.11
• LOG S: -3.78
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2