5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 366206
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)CCN(C)C
• InChI: InChI=1S/C19H26ClN3O3/c1-6-23(8-7-22(4)5)19(24)17-11-16(26-21-17)12-25-15-9-13(2)18(20)14(3)10-15/h9-11H,6-8,12H2,1-5H3
• InChIKey: PIVXQIJQVKEMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[2-(dimethylamino)ethyl]-N-ethyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66049176
• LogD (pH = 7.4): 2.415878
• Log P: 3.514777
• 摩尔折射率: 104.608 cm^3
• 极化性: 39.25807 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 3.84
• LOG S: -3.46
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6