2-(2,5-dioxoimidazolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase ID: 512629
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(C1c2c(CCC1)cccc2)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)Cc1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H22N4O3/c26-19-12-23-21(28)25(19)14-20(27)24(13-15-5-4-10-22-11-15)18-9-3-7-16-6-1-2-8-17(16)18/h1-2,4-6,8,10-11,18H,3,7,9,12-14H2,(H,23,28)
• InChIKey: UHWUFPLKEZJYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-(3-pyridinylmethyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.024271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0396645
• LogD (pH = 7.4): 1.1108956
• Log P: 1.1119151
• Molar Refractivity: 102.8931 cm^3
• Polarizability: 39.542023 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.64
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5