4-chloro-N,N-diethyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 342958
• Molecular Formular: C19H28ClN3O3
• Molecular Mass: 381.89692
• Monoisotopic Mass: 381.18191945
• SMILES: C(=O)(c1cc(NC(=O)NCCCC2COCC2)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)NCCCC1COCC1)Cl)CC
• InChI: InChI=1S/C19H28ClN3O3/c1-3-23(4-2)18(24)15-7-8-16(20)17(12-15)22-19(25)21-10-5-6-14-9-11-26-13-14/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: UPFTTYCFBRRYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 4-chloro-N,N-diethyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• Synonyms: 4-chloro-N,N-diethyl-3-[({[3-(tetrahydrofuran-3-yl)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0343275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.583095
• LogD (pH = 7.4): 2.5830858
• Log P: 2.5830953
• Molar Refractivity: 105.5627 cm^3
• Polarizability: 39.47653 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -3.7
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8