N-benzyl-N-ethyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 758928
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-2-21(13-15-6-4-3-5-7-15)18(22)17-12-16(24-19-17)14-20-8-10-23-11-9-20/h3-7,12H,2,8-11,13-14H2,1H3
• InChIKey: KMWCKAJUGSBBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-ethyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-ethyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5752304
• LogD (pH = 7.4): 1.7431897
• Log P: 1.7458125
• 摩尔折射率: 92.8557 cm^3
• 极化性: 34.976326 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6