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

• ChemBase ID: 613001
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1(N)CCC1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)C1(N)CCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H21N3O3S/c22-21(6-3-7-21)20(26)24-8-9-27-18-14(12-24)10-13(11-16(18)25)19-23-15-4-1-2-5-17(15)28-19/h1-2,4-5,10-11,25H,3,6-9,12,22H2
• InChIKey: XJHFLQRWEIDJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.373935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1736865
• LogD (pH = 7.4): 1.7580054
• Log P: 2.604935
• Molar Refractivity: 116.731 cm^3
• Polarizability: 43.181377 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: 2.67
• LOG S: -4.36
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2