methyl 3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}benzoate

• ChemBase ID: 483634
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(N(CC1OCCCC1)C)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C16H22N2O4/c1-18(11-14-8-3-4-9-22-14)16(20)17-13-7-5-6-12(10-13)15(19)21-2/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,17,20)
• InChIKey: ZQGAUWOPXNRTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}benzoate
• Synonyms: methyl 3-({[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.012575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1913974
• LogD (pH = 7.4): 2.1913965
• Log P: 2.1913974
• Molar Refractivity: 84.2721 cm^3
• Polarizability: 31.805641 Å^3
• Polar Surface Area: 67.87 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: 1.88
• LOG S: -3.04
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5