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

• ChemBase ID: 439273
• Molecular Formular: C20H16F2N2O3S
• Molecular Mass: 402.4144464
• Monoisotopic Mass: 402.08496982
• SMILES: C1(C(C1)(F)F)C(=O)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)C1CC1(F)F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H16F2N2O3S/c21-20(22)9-13(20)19(26)24-5-6-27-17-12(10-24)7-11(8-15(17)25)18-23-14-3-1-2-4-16(14)28-18/h1-4,7-8,13,25H,5-6,9-10H2
• InChIKey: DSDQOWTUENUJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3248212
• LogD (pH = 7.4): 3.3197675
• Log P: 3.325033
• Molar Refractivity: 109.2499 cm^3
• Polarizability: 39.26155 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.34
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2