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

• ChemBase编号: 431765
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1OCCOC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1COCCO1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-21(11-14-5-3-2-4-6-14)12-15-9-17(20-25-15)18(22)19-10-16-13-23-7-8-24-16/h2-6,9,16H,7-8,10-13H2,1H3,(H,19,22)
• InChIKey: NUWXDHXKROQNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.184744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38637012
• LogD (pH = 7.4): 1.0154601
• Log P: 1.17812
• 摩尔折射率: 93.9241 cm^3
• 极化性: 35.69218 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.08
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7