3-(3-chloro-4-propoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

• ChemBase ID: 839282
• Molecular Formular: C16H23ClN2O4
• Molecular Mass: 342.81782
• Monoisotopic Mass: 342.13463491
• SMILES: C(=O)(N(CC1OCCOC1)C)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C16H23ClN2O4/c1-3-6-23-15-5-4-12(9-14(15)17)18-16(20)19(2)10-13-11-21-7-8-22-13/h4-5,9,13H,3,6-8,10-11H2,1-2H3,(H,18,20)
• InChIKey: KDAPWZMSBLJSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-propoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• IUPAC Traditional name: 3-(3-chloro-4-propoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• Synonyms: N'-(3-chloro-4-propoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4447577
• LogD (pH = 7.4): 2.4447575
• Log P: 2.4447577
• Molar Refractivity: 89.7199 cm^3
• Polarizability: 34.363194 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.9
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6