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

• ChemBase ID: 545668
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N3O4/c1-26-19(24)15-6-4-8-16(12-15)22-20(25)23(14-18-9-5-11-27-18)13-17-7-2-3-10-21-17/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,22,25)
• InChIKey: NETTXWMOHLLHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.953495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.317469
• LogD (pH = 7.4): 2.3348734
• Log P: 2.3351014
• Molar Refractivity: 101.6046 cm^3
• Polarizability: 38.64654 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -1.99
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7