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

• ChemBase ID: 690618
• Molecular Formular: C13H13ClN4O2S
• Molecular Mass: 324.78592
• Monoisotopic Mass: 324.04477436
• SMILES: c1(sc(nn1)C)NC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C13H13ClN4O2S/c1-8-16-17-12(21-8)15-13(19)18-4-5-20-11-3-2-10(14)6-9(11)7-18/h2-3,6H,4-5,7H2,1H3,(H,15,17,19)
• InChIKey: KXNBETUUQUUAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.293319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9064372
• LogD (pH = 7.4): 1.905918
• Log P: 1.9064451
• Molar Refractivity: 82.5479 cm^3
• Polarizability: 30.257097 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.5
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1