1-(3-cyano-4-ethoxyphenyl)-3-(2-methoxyethyl)-3-propylurea

• ChemBase ID: 705296
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)OCC)N(CCOC)CCC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)C#N)OCC)CCC
• InChI: InChI=1S/C16H23N3O3/c1-4-8-19(9-10-21-3)16(20)18-14-6-7-15(22-5-2)13(11-14)12-17/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,20)
• InChIKey: UXTANVLWSGSTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-ethoxyphenyl)-3-(2-methoxyethyl)-3-propylurea
• IUPAC Traditional name: 1-(3-cyano-4-ethoxyphenyl)-3-(2-methoxyethyl)-3-propylurea
• Synonyms: N'-(3-cyano-4-ethoxyphenyl)-N-(2-methoxyethyl)-N-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.634901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2123506
• LogD (pH = 7.4): 2.2123504
• Log P: 2.2123506
• Molar Refractivity: 86.6406 cm^3
• Polarizability: 32.44729 Å^3
• Polar Surface Area: 74.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.11
• Polar Surface Area: 74.59 Å^2
• Rotatable Bonds: 8