1-(3-cyanophenyl)-3-(1,4-dioxan-2-ylmethyl)urea

• ChemBase ID: 460055
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: C(=O)(Nc1cc(C#N)ccc1)NCC1OCCOC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCC1COCCO1
• InChI: InChI=1S/C13H15N3O3/c14-7-10-2-1-3-11(6-10)16-13(17)15-8-12-9-18-4-5-19-12/h1-3,6,12H,4-5,8-9H2,(H2,15,16,17)
• InChIKey: SAEONPFBOGZWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-3-(1,4-dioxan-2-ylmethyl)urea
• IUPAC Traditional name: 1-(3-cyanophenyl)-3-(1,4-dioxan-2-ylmethyl)urea
• Synonyms: N-(3-cyanophenyl)-N'-(1,4-dioxan-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.196276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.751474
• LogD (pH = 7.4): 0.75147337
• Log P: 0.751474
• Molar Refractivity: 70.0042 cm^3
• Polarizability: 26.240404 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.16
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 3