2-chloro-4-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 723219
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: c1(c(cc(NC(=O)NC(C2=CCCCC2)C)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C16H20ClN3O2/c1-10(11-5-3-2-4-6-11)19-16(22)20-12-7-8-13(15(18)21)14(17)9-12/h5,7-10H,2-4,6H2,1H3,(H2,18,21)(H2,19,20,22)
• InChIKey: RBKJCMLGBCCYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-4-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-4-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.566101
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.759004
• LogD (pH = 7.4): 2.7590032
• Log P: 2.759004
• Molar Refractivity: 89.3144 cm^3
• Polarizability: 33.00868 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.54
• LOG S: -4.57
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4