2-chloro-N-propyl-5-({[(3R)-pyrrolidin-3-yl]carbamoyl}amino)benzamide

• ChemBase ID: 537797
• Molecular Formular: C15H21ClN4O2
• Molecular Mass: 324.80584
• Monoisotopic Mass: 324.13530361
• SMILES: c1(C(=O)NCCC)c(ccc(NC(=O)N[C@@H]2CCNC2)c1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)N[C@@H]1CCNC1
• InChI: InChI=1S/C15H21ClN4O2/c1-2-6-18-14(21)12-8-10(3-4-13(12)16)19-15(22)20-11-5-7-17-9-11/h3-4,8,11,17H,2,5-7,9H2,1H3,(H,18,21)(H2,19,20,22)/t11-/m1/s1
• InChIKey: ORBFAXMQFTYQIZ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-propyl-5-({[(3R)-pyrrolidin-3-yl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-N-propyl-5-({[(3R)-pyrrolidin-3-yl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-N-propyl-5-({[(3R)-pyrrolidin-3-ylamino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.96456
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.9902344
• LogD (pH = 7.4): -1.5679225
• Log P: 1.2425766
• Molar Refractivity: 87.8379 cm^3
• Polarizability: 32.947956 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.51
• LOG S: -2.86
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 5