5-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 705306
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-19-11-6-8-16-14-24(12-7-13-28-20(16)19)21(26)18-15-25(23-22-18)17-9-4-2-3-5-10-17/h6,8,11,15,17H,2-5,7,9-10,12-14H2,1H3
• InChIKey: VQHBQHXMXBVXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2454772
• LogD (pH = 7.4): 3.2454774
• Log P: 3.2454774
• Molar Refractivity: 117.8688 cm^3
• Polarizability: 40.629272 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -3.9
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3