N-(2-methoxyethyl)-3-methyl-4-{[(oxan-4-ylmethyl)carbamoyl]amino}benzamide

• ChemBase ID: 700681
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NCC1CCOCC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-13-11-15(17(22)19-7-10-24-2)3-4-16(13)21-18(23)20-12-14-5-8-25-9-6-14/h3-4,11,14H,5-10,12H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: RMJHHDIUWRAOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-methyl-4-{[(oxan-4-ylmethyl)carbamoyl]amino}benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-methyl-4-{[(oxan-4-ylmethyl)carbamoyl]amino}benzamide
• Synonyms: N-(2-methoxyethyl)-3-methyl-4-({[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100313
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0636356
• LogD (pH = 7.4): 1.063635
• Log P: 1.0636358
• Molar Refractivity: 97.8477 cm^3
• Polarizability: 36.366474 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.68
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7