3-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]carbamoyl}amino)benzamide

• ChemBase ID: 674592
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N)NC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)6-4-7-14(3)10-11-20-18(23)21-16-9-5-8-15(12-16)17(19)22/h5-6,8-10,12H,4,7,11H2,1-3H3,(H2,19,22)(H2,20,21,23)/b14-10+
• InChIKey: HISQOOMGFBTFDM-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 3-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]carbamoyl}amino)benzamide
• Synonyms: 3-[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.154527
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9726868
• LogD (pH = 7.4): 2.9726868
• Log P: 2.9726875
• Molar Refractivity: 96.4936 cm^3
• Polarizability: 35.263573 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.92
• LOG S: -4.85
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7