3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(3-chloro-4-methoxyphenyl)urea

• ChemBase ID: 743758
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H26ClN3O2/c1-27-20-8-7-18(13-19(20)22)24-21(26)23-11-9-17-10-12-25(15-17)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14-15H2,1H3,(H2,23,24,26)
• InChIKey: MYGZMSDWJADKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(3-chloro-4-methoxyphenyl)urea
• IUPAC Traditional name: 3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(3-chloro-4-methoxyphenyl)urea
• Synonyms: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-N'-(3-chloro-4-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36883855
• LogD (pH = 7.4): 1.637103
• Log P: 3.75934
• Molar Refractivity: 110.6441 cm^3
• Polarizability: 42.18391 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.86
• LOG S: -5.32
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7