1-(3-ethylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

• ChemBase ID: 693093
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: C(=O)(Nc1cc(ccc1)CC)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C18H29N3O2/c1-3-15-6-4-7-17(12-15)20-18(22)19-13-16-8-10-21(14-16)9-5-11-23-2/h4,6-7,12,16H,3,5,8-11,13-14H2,1-2H3,(H2,19,20,22)
• InChIKey: HOFFVEJMJZEHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(3-ethylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• Synonyms: N-(3-ethylphenyl)-N'-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2139417
• LogD (pH = 7.4): 0.1133024
• Log P: 2.156456
• Molar Refractivity: 95.6148 cm^3
• Polarizability: 36.16995 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -3.89
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8