7-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase ID: 837416
• Molecular Formular: C18H15ClN4O2S
• Molecular Mass: 386.8553
• Monoisotopic Mass: 386.06042442
• SMILES: n1c(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)snc1c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H15ClN4O2S/c19-14-6-7-15-13(10-14)11-23(8-9-25-15)18(24)21-17-20-16(22-26-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21,22,24)
• InChIKey: UTAKEOBZSXWJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC Traditional name: 7-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• Synonyms: 7-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.206886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.674869
• LogD (pH = 7.4): 4.674225
• Log P: 4.6748786
• Molar Refractivity: 113.2088 cm^3
• Polarizability: 38.666683 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -5.44
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2