3-(1,3-dihydro-2-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 537634
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C20H23N3O3/c24-20(22-17-7-6-15-13-25-14-16(15)10-17)23(12-19-5-3-9-26-19)11-18-4-1-2-8-21-18/h1-2,4,6-8,10,19H,3,5,9,11-14H2,(H,22,24)
• InChIKey: UHMDIRBZCRETQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.240518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.940996
• LogD (pH = 7.4): 1.958401
• Log P: 1.9586284
• Molar Refractivity: 99.701 cm^3
• Polarizability: 37.846573 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -1.26
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5