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

• ChemBase ID: 777994
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC=C
• Canonical SMILES: C=CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H18N2O2S/c1-2-7-21-8-9-23-18-14(12-21)10-13(11-16(18)22)19-20-15-5-3-4-6-17(15)24-19/h2-6,10-11,22H,1,7-9,12H2
• InChIKey: HOGHTQKQYGPPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3263566
• LogD (pH = 7.4): 4.140512
• Log P: 4.1781273
• Molar Refractivity: 106.4108 cm^3
• Polarizability: 38.803066 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.19
• LOG S: -4.24
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3