2-methyl-N-(2-methylpropyl)-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 572302
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: c1(c(c(NC(=O)NCCCC2COCC2)ccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)NCCCC1COCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)12-22-19(24)17-7-4-8-18(15(17)3)23-20(25)21-10-5-6-16-9-11-26-13-16/h4,7-8,14,16H,5-6,9-13H2,1-3H3,(H,22,24)(H2,21,23,25)
• InChIKey: OSHBXJFVHCOOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(2-methylpropyl)-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-methyl-N-(2-methylpropyl)-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• Synonyms: N-isobutyl-2-methyl-3-[({[3-(tetrahydrofuran-3-yl)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.428136
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7994828
• LogD (pH = 7.4): 2.7994828
• Log P: 2.799483
• Molar Refractivity: 105.1494 cm^3
• Polarizability: 39.325977 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.57
• LOG S: -4.03
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8