5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 573046
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(CC1OCCOC1)C
• InChI: InChI=1S/C19H25N3O4/c1-21(11-15-6-4-3-5-7-15)12-16-10-18(20-26-16)19(23)22(2)13-17-14-24-8-9-25-17/h3-7,10,17H,8-9,11-14H2,1-2H3
• InChIKey: NJCRQXAKJJAROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-N-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1618209
• LogD (pH = 7.4): 1.2394265
• Log P: 1.4017961
• Molar Refractivity: 98.8208 cm^3
• Polarizability: 37.526867 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.37
• LOG S: -2.81
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7