1-(5-tert-butyl-2-methoxyphenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

• ChemBase ID: 319040
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NCC[C@@H]1NCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC[C@H]1CCCN1)C(C)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-18(2,3)13-7-8-16(23-4)15(12-13)21-17(22)20-11-9-14-6-5-10-19-14/h7-8,12,14,19H,5-6,9-11H2,1-4H3,(H2,20,21,22)/t14-/m1/s1
• InChIKey: BTKRGGPHNYDAAK-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-2-methoxyphenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea
• IUPAC Traditional name: 1-(5-tert-butyl-2-methoxyphenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea
• Synonyms: N-(5-tert-butyl-2-methoxyphenyl)-N'-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.059749
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5910867
• LogD (pH = 7.4): -0.49696797
• Log P: 2.294241
• Molar Refractivity: 94.4245 cm^3
• Polarizability: 36.152596 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.1
• LOG S: -4.18
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6