4-({[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]carbamoyl}amino)-N-ethylbenzamide

• ChemBase ID: 548386
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: C(=O)(Nc1ccc(C(=O)NCC)cc1)NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: CCNC(=O)c1ccc(cc1)NC(=O)NCC(c1cc(OC)cc(c1)OC)O
• InChI: InChI=1S/C20H25N3O5/c1-4-21-19(25)13-5-7-15(8-6-13)23-20(26)22-12-18(24)14-9-16(27-2)11-17(10-14)28-3/h5-11,18,24H,4,12H2,1-3H3,(H,21,25)(H2,22,23,26)
• InChIKey: BQTNFAXXCNZWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]carbamoyl}amino)-N-ethylbenzamide
• IUPAC Traditional name: 4-({[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]carbamoyl}amino)-N-ethylbenzamide
• Synonyms: 4-[({[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]amino}carbonyl)amino]-N-ethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.927223
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3110064
• LogD (pH = 7.4): 1.3110055
• Log P: 1.3110067
• Molar Refractivity: 106.7196 cm^3
• Polarizability: 39.9809 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.79
• LOG S: -3.55
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 8