2-(carbamoylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase ID: 733545
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: C(=O)(NCC(=O)NC(c1ccc(cc1)OC)c1ccncc1)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)CNC(=O)N
• InChI: InChI=1S/C16H18N4O3/c1-23-13-4-2-11(3-5-13)15(12-6-8-18-9-7-12)20-14(21)10-19-16(17)22/h2-9,15H,10H2,1H3,(H,20,21)(H3,17,19,22)
• InChIKey: KVGGODDIGMWVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-[(4-methoxyphenyl)(pyridin-4-yl)methyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.529695
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21835588
• LogD (pH = 7.4): -0.1136369
• Log P: -0.112071425
• Molar Refractivity: 84.0445 cm^3
• Polarizability: 32.47487 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.2
• LOG S: -1.33
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 6