1-[2-(piperazin-1-yl)ethyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 627066
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6O2/c27-20(18-15-26(24-23-18)11-10-25-8-6-21-7-9-25)22-14-16-5-12-28-19-4-2-1-3-17(19)13-16/h1-4,15-16,21H,5-14H2,(H,22,27)
• InChIKey: QYBQXXSGIRPLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperazin-1-yl)ethyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperazin-1-yl)ethyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperazin-1-ylethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727852
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9920933
• LogD (pH = 7.4): -0.6695832
• Log P: 1.1545845
• Molar Refractivity: 118.8678 cm^3
• Polarizability: 41.156025 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.93
• LOG S: -2.8
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6