N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase ID: 398136
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCc2nc3c([nH]2)cccc3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O3/c26-18-12-25(20(28)24-18)14-9-7-13(8-10-14)19(27)21-11-3-6-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,27)(H,22,23)(H,24,26,28)
• InChIKey: AZBRNOWMSHHMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• Synonyms: N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.063851
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.87760526
• LogD (pH = 7.4): 1.1020169
• Log P: 1.1153021
• Molar Refractivity: 102.0 cm^3
• Polarizability: 39.797333 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.08
• LOG S: -2.87
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6