N-(2,3-dihydro-1H-inden-2-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase ID: 438536
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: C1(=O)N(c2c(C(=O)NC3Cc4c(C3)cccc4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-18-9-10-23(20(26)22-18)17-8-4-3-7-16(17)19(25)21-15-11-13-5-1-2-6-14(13)12-15/h1-8,15H,9-12H2,(H,21,25)(H,22,24,26)
• InChIKey: ZQSVCCIEYUTMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8555319
• LogD (pH = 7.4): 1.855452
• Log P: 1.855533
• Molar Refractivity: 96.7423 cm^3
• Polarizability: 36.6008 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -2.12
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3