1-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase ID: 817828
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H26N2O3/c1-14-10-16-11-17(7-8-19(16)25-14)21-20(23)22(12-15-4-2-5-15)13-18-6-3-9-24-18/h7-8,10-11,15,18H,2-6,9,12-13H2,1H3,(H,21,23)
• InChIKey: UQYBTNRHQGTPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea
• Synonyms: N-(cyclobutylmethyl)-N'-(2-methyl-1-benzofuran-5-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3271825
• LogD (pH = 7.4): 3.3271818
• Log P: 3.3271825
• Molar Refractivity: 98.1796 cm^3
• Polarizability: 38.2888 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.57
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5