1-(3,4-dimethoxyphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase ID: 475533
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)Nc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O3/c1-16-6-4-5-7-18(16)15-25-11-10-17(14-25)13-23-22(26)24-19-8-9-20(27-2)21(12-19)28-3/h4-9,12,17H,10-11,13-15H2,1-3H3,(H2,23,24,26)
• InChIKey: BFCQVIFJPVVMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• Synonyms: N-(3,4-dimethoxyphenyl)-N'-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21896647
• LogD (pH = 7.4): 1.2062786
• Log P: 3.1080337
• Molar Refractivity: 112.6439 cm^3
• Polarizability: 42.740273 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.73
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7