methyl 3-chloro-4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}benzoate

• ChemBase ID: 820678
• Molecular Formular: C14H17ClN2O5
• Molecular Mass: 328.74818
• Monoisotopic Mass: 328.08259933
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)NCC1OCCOC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)NCC1COCCO1
• InChI: InChI=1S/C14H17ClN2O5/c1-20-13(18)9-2-3-12(11(15)6-9)17-14(19)16-7-10-8-21-4-5-22-10/h2-3,6,10H,4-5,7-8H2,1H3,(H2,16,17,19)
• InChIKey: WXUHXKMTKBBJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 3-chloro-4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}benzoate
• Synonyms: methyl 3-chloro-4-({[(1,4-dioxan-2-ylmethyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.791367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5028993
• LogD (pH = 7.4): 1.5028827
• Log P: 1.5028994
• Molar Refractivity: 81.1127 cm^3
• Polarizability: 30.82917 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.13
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5