N-[3-({ethyl[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}amino)phenyl]butanamide

• ChemBase ID: 695394
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C(=O)(N(CC1CN(CC1)C)CC)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N(CC1CCN(C1)C)CC
• InChI: InChI=1S/C19H30N4O2/c1-4-7-18(24)20-16-8-6-9-17(12-16)21-19(25)23(5-2)14-15-10-11-22(3)13-15/h6,8-9,12,15H,4-5,7,10-11,13-14H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: PQBCANCFHINOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({ethyl[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}amino)phenyl]butanamide
• IUPAC Traditional name: N-[3-({ethyl[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}amino)phenyl]butanamide
• Synonyms: N-{3-[({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}carbonyl)amino]phenyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0029274
• LogD (pH = 7.4): 0.63123435
• Log P: 2.1487806
• Molar Refractivity: 103.7999 cm^3
• Polarizability: 38.593098 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.79
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7