7-(1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 346855
• Molecular Formular: C23H19ClN2O2S
• Molecular Mass: 422.92716
• Monoisotopic Mass: 422.08557654
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H19ClN2O2S/c24-18-5-3-4-15(10-18)13-26-8-9-28-22-17(14-26)11-16(12-20(22)27)23-25-19-6-1-2-7-21(19)29-23/h1-7,10-12,27H,8-9,13-14H2
• InChIKey: HZXCPSCHVDWXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.31245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0795035
• LogD (pH = 7.4): 5.7488813
• Log P: 5.775395
• Molar Refractivity: 126.6655 cm^3
• Polarizability: 46.797386 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.78
• LOG S: -5.68
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3