N-(oxolan-2-ylmethyl)-4-[({[(propan-2-yl)carbamoyl]methyl}carbamoyl)amino]benzamide

• ChemBase ID: 850134
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C18H26N4O4/c1-12(2)21-16(23)11-20-18(25)22-14-7-5-13(6-8-14)17(24)19-10-15-4-3-9-26-15/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,19,24)(H,21,23)(H2,20,22,25)
• InChIKey: QDENQNHQIORHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-4-[({[(propan-2-yl)carbamoyl]methyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: 4-{[(isopropylcarbamoyl)methylcarbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-[({[2-(isopropylamino)-2-oxoethyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.925842
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.26209164
• LogD (pH = 7.4): 0.26209062
• Log P: 0.26209185
• Molar Refractivity: 98.6951 cm^3
• Polarizability: 36.98133 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.06
• LOG S: -3.1
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 7