methyl 4-{[benzyl(oxolan-2-ylmethyl)carbamoyl]amino}-3-methylbenzoate

• ChemBase ID: 842143
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(N(Cc1ccccc1)CC1OCCC1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C22H26N2O4/c1-16-13-18(21(25)27-2)10-11-20(16)23-22(26)24(15-19-9-6-12-28-19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: VZJRDVTYIWPXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.717353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9847233
• LogD (pH = 7.4): 3.9847212
• Log P: 3.9847233
• Molar Refractivity: 109.3249 cm^3
• Polarizability: 41.292953 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.56
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7