2,7-dioxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase ID: 444440
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-18-10-9-17(22-20(27)23-18)19(26)24(14-16-8-4-5-12-21-16)13-11-15-6-2-1-3-7-15/h1-8,12,17H,9-11,13-14H2,(H2,22,23,25,27)
• InChIKey: IKDVWHBQZQSRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: 2,7-dioxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,3-diazepane-4-carboxamide
• Synonyms: 2,7-dioxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.53026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98952365
• LogD (pH = 7.4): 1.0069501
• Log P: 1.0072095
• Molar Refractivity: 99.2471 cm^3
• Polarizability: 38.50673 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -1.44
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6