4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-ethyl-N-phenylbenzamide

• ChemBase ID: 717481
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)NCC2OCCOC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)NCC1OCCOC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-2-24(18-6-4-3-5-7-18)20(25)16-8-10-17(11-9-16)23-21(26)22-14-19-15-27-12-13-28-19/h3-11,19H,2,12-15H2,1H3,(H2,22,23,26)
• InChIKey: VAMYZGTUHXNORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-ethyl-N-phenylbenzamide
• IUPAC Traditional name: 4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-ethyl-N-phenylbenzamide
• Synonyms: 4-({[(1,4-dioxan-2-ylmethyl)amino]carbonyl}amino)-N-ethyl-N-phenylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.873322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2081366
• LogD (pH = 7.4): 2.2081354
• Log P: 2.2081366
• Molar Refractivity: 107.6806 cm^3
• Polarizability: 40.666462 Å^3
• Polar Surface Area: 79.9 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: 1.92
• LOG S: -3.63
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6