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

• ChemBase ID: 436504
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC1CNCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCCNC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O2S/c26-19-11-16(22-24-18-5-1-2-6-20(18)28-22)10-17-14-25(8-9-27-21(17)19)13-15-4-3-7-23-12-15/h1-2,5-6,10-11,15,23,26H,3-4,7-9,12-14H2
• InChIKey: UNUFWBSMDNLKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45823994
• LogD (pH = 7.4): 0.96029013
• Log P: 2.5846162
• Molar Refractivity: 122.1237 cm^3
• Polarizability: 45.362656 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.87
• LOG S: -4.38
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 3