7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 454318
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H24N2O2S/c1-14(2)12-23-8-9-25-20-16(13-23)10-15(11-18(20)24-3)21-22-17-6-4-5-7-19(17)26-21/h4-7,10-11,14H,8-9,12-13H2,1-3H3
• InChIKey: RJTUPWARCSPHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-isobutyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5894623
• LogD (pH = 7.4): 4.3131084
• Log P: 4.8370743
• Molar Refractivity: 115.4746 cm^3
• Polarizability: 42.80448 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.6
• LOG S: -4.32
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2