N-[5-({2-[(2-methoxyphenyl)carbamoyl]ethyl}carbamoyl)-2-methylphenyl]cyclopropanecarboxamide

• ChemBase ID: 510169
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: C(=O)(Nc1cc(C(=O)NCCC(=O)Nc2c(OC)cccc2)ccc1C)C1CC1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C22H25N3O4/c1-14-7-8-16(13-18(14)25-22(28)15-9-10-15)21(27)23-12-11-20(26)24-17-5-3-4-6-19(17)29-2/h3-8,13,15H,9-12H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
• InChIKey: SEVWFCVXMKCJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({2-[(2-methoxyphenyl)carbamoyl]ethyl}carbamoyl)-2-methylphenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[5-({2-[(2-methoxyphenyl)carbamoyl]ethyl}carbamoyl)-2-methylphenyl]cyclopropanecarboxamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.43166
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5701165
• LogD (pH = 7.4): 2.570113
• Log P: 2.5701168
• Molar Refractivity: 112.861 cm^3
• Polarizability: 41.61061 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -3.1
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8