7-chloro-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 439275
• Molecular Formular: C17H16ClN5O2
• Molecular Mass: 357.79424
• Monoisotopic Mass: 357.09925246
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C17H16ClN5O2/c1-10-7-11(2)23-15(20-21-17(23)19-10)16(24)22-5-6-25-14-4-3-13(18)8-12(14)9-22/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: GONIGELYLVVFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.85263306
• LogD (pH = 7.4): 0.8526336
• Log P: 0.85263366
• Molar Refractivity: 97.0076 cm^3
• Polarizability: 34.906292 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -3.38
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 1