2-chloro-N,N-dimethyl-5-[({2-[(2R)-pyrrolidin-2-yl]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 654849
• Molecular Formular: C16H23ClN4O2
• Molecular Mass: 338.83242
• Monoisotopic Mass: 338.15095368
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC[C@@H]1NCCC1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N(C)C)Cl)NCC[C@H]1CCCN1
• InChI: InChI=1S/C16H23ClN4O2/c1-21(2)15(22)13-10-12(5-6-14(13)17)20-16(23)19-9-7-11-4-3-8-18-11/h5-6,10-11,18H,3-4,7-9H2,1-2H3,(H2,19,20,23)/t11-/m1/s1
• InChIKey: JQKCWSRHCWGPRL-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.257837
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.076443
• LogD (pH = 7.4): -1.9828435
• Log P: 1.1642447
• Molar Refractivity: 92.972 cm^3
• Polarizability: 34.780895 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.54
• LOG S: -2.99
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5