methyl 3-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-4-methoxybenzoate

• ChemBase ID: 650623
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CC1CCCO1)CC1CCC1)C(=O)OC
• InChI: InChI=1S/C20H28N2O5/c1-25-18-9-8-15(19(23)26-2)11-17(18)21-20(24)22(12-14-5-3-6-14)13-16-7-4-10-27-16/h8-9,11,14,16H,3-7,10,12-13H2,1-2H3,(H,21,24)
• InChIKey: QZWRFEWBOAKKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-{[cyclobutylmethyl(oxolan-2-ylmethyl)carbamoyl]amino}-4-methoxybenzoate
• Synonyms: methyl 3-({[(cyclobutylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)-4-methoxybenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.667262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8143032
• LogD (pH = 7.4): 2.8142812
• Log P: 2.8143034
• Molar Refractivity: 102.6773 cm^3
• Polarizability: 39.12996 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.36
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8