2-methoxy-N-methyl-5-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 690397
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(C(=O)NC)cc(NC(=O)N(CCCOc2cc(ccc2)C)C)ccc1OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N(CCCOc1cccc(c1)C)C
• InChI: InChI=1S/C21H27N3O4/c1-15-7-5-8-17(13-15)28-12-6-11-24(3)21(26)23-16-9-10-19(27-4)18(14-16)20(25)22-2/h5,7-10,13-14H,6,11-12H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: XVIZMBIRRPKHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-methyl-5-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-methoxy-N-methyl-5-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}amino)benzamide
• Synonyms: 2-methoxy-N-methyl-5-[({methyl[3-(3-methylphenoxy)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.395374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4588385
• LogD (pH = 7.4): 2.4588382
• Log P: 2.4588387
• Molar Refractivity: 110.2882 cm^3
• Polarizability: 41.106743 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -4.08
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8