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

• ChemBase ID: 417623
• Molecular Formular: C24H20N2O3S
• Molecular Mass: 416.4922
• Monoisotopic Mass: 416.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1c(C)cccc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H20N2O3S/c1-15-6-2-3-7-18(15)24(28)26-10-11-29-22-17(14-26)12-16(13-20(22)27)23-25-19-8-4-5-9-21(19)30-23/h2-9,12-13,27H,10-11,14H2,1H3
• InChIKey: IHJFVZLNVWDMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.31066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.041156
• LogD (pH = 7.4): 5.036102
• Log P: 5.0413675
• Molar Refractivity: 127.231 cm^3
• Polarizability: 46.16477 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -5.75
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2