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

• ChemBase ID: 397412
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)NCC1OCCOC1
• Canonical SMILES: Cc1ccc(cc1NC(=O)NCC1COCCO1)C(=O)OC
• InChI: InChI=1S/C15H20N2O5/c1-10-3-4-11(14(18)20-2)7-13(10)17-15(19)16-8-12-9-21-5-6-22-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,16,17,19)
• InChIKey: CVADAEIWVCNDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.310555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4122761
• LogD (pH = 7.4): 1.4122757
• Log P: 1.4122761
• Molar Refractivity: 81.3491 cm^3
• Polarizability: 30.629333 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: 1.6
• LOG S: -2.81
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5