2-chloro-4-{[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]amino}benzamide

• ChemBase ID: 771402
• Molecular Formular: C15H20ClN3O3
• Molecular Mass: 325.7906
• Monoisotopic Mass: 325.1193192
• SMILES: C(=O)(N(CC1CC1)CCOC)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)Cl)C(=O)N)CC1CC1
• InChI: InChI=1S/C15H20ClN3O3/c1-22-7-6-19(9-10-2-3-10)15(21)18-11-4-5-12(14(17)20)13(16)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: BNQFNWSDQANVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]amino}benzamide
• IUPAC Traditional name: 2-chloro-4-{[cyclopropylmethyl(2-methoxyethyl)carbamoyl]amino}benzamide
• Synonyms: 2-chloro-4-({[(cyclopropylmethyl)(2-methoxyethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.487639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5130492
• LogD (pH = 7.4): 1.5130479
• Log P: 1.5130495
• Molar Refractivity: 86.2598 cm^3
• Polarizability: 32.15271 Å^3
• Polar Surface Area: 84.66 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: 1.46
• LOG S: -2.82
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7