1-[2-(azepan-1-yl)ethyl]-3-(3-cyano-4-methoxyphenyl)-1-methylurea

• ChemBase ID: 792886
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)OC)N(CCN1CCCCCC1)C
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C18H26N4O2/c1-21(11-12-22-9-5-3-4-6-10-22)18(23)20-16-7-8-17(24-2)15(13-16)14-19/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,23)
• InChIKey: SHKSQMYMPJJHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(azepan-1-yl)ethyl]-3-(3-cyano-4-methoxyphenyl)-1-methylurea
• IUPAC Traditional name: 1-[2-(azepan-1-yl)ethyl]-3-(3-cyano-4-methoxyphenyl)-1-methylurea
• Synonyms: N-(2-azepan-1-ylethyl)-N'-(3-cyano-4-methoxyphenyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86414343
• LogD (pH = 7.4): 0.7292756
• Log P: 2.336767
• Molar Refractivity: 96.338 cm^3
• Polarizability: 36.22323 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.62
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 5