7-chloro-N-(dimethyl-1H-1,2,4-triazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase ID: 731445
• Molecular Formular: C14H16ClN5O2
• Molecular Mass: 321.76214
• Monoisotopic Mass: 321.09925246
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C14H16ClN5O2/c1-9-16-13(18-19(9)2)17-14(21)20-5-6-22-12-4-3-11(15)7-10(12)8-20/h3-4,7H,5-6,8H2,1-2H3,(H,17,18,21)
• InChIKey: ZOAMTOLAJFJKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8672749
• LogD (pH = 7.4): 1.8672518
• Log P: 1.8672755
• Molar Refractivity: 95.7669 cm^3
• Polarizability: 30.981262 Å^3
• Polar Surface Area: 72.28 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: 2.06
• LOG S: -3.31
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1