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

• ChemBase ID: 639662
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)NC(=O)N1)Cc1cccnc1
• InChI: InChI=1S/C15H20N4O4/c1-23-8-7-19(10-11-3-2-6-16-9-11)14(21)12-4-5-13(20)18-15(22)17-12/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H2,17,18,20,22)
• InChIKey: MIQZOLYYUPJUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4603195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2066451
• LogD (pH = 7.4): -1.1354192
• Log P: -1.1343722
• Molar Refractivity: 81.4452 cm^3
• Polarizability: 31.526993 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -0.79
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6