N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 552044
• Molecular Formular: C24H24N4O3S
• Molecular Mass: 448.53736
• Monoisotopic Mass: 448.15691165
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2nc3n(c2)ccs3)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H24N4O3S/c1-30-21-9-5-3-7-18(21)22-16-27(14-17-6-2-4-8-20(17)31-22)11-10-25-23(29)19-15-28-12-13-32-24(28)26-19/h2-9,12-13,15,22H,10-11,14,16H2,1H3,(H,25,29)
• InChIKey: APVXDVKHLFWVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.242991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7756076
• LogD (pH = 7.4): 3.1457114
• Log P: 3.2939079
• Molar Refractivity: 134.9874 cm^3
• Polarizability: 47.202694 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.58
• LOG S: -5.62
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5