5-{[benzyl(methyl)amino]methyl}-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 853677
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H27N3O3/c1-22(12-16-7-4-3-5-8-16)13-17-11-18(21-26-17)19(25)23(2)14-20(15-24)9-6-10-20/h3-5,7-8,11,24H,6,9-10,12-15H2,1-2H3
• InChIKey: WQJZXOYOMULABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0705185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36622813
• LogD (pH = 7.4): 1.7674994
• Log P: 1.9298806
• 摩尔折射率: 101.7484 cm^3
• 极化性: 38.581062 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8