5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 816853
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)CC#C
• InChI: InChI=1S/C19H19ClN2O3/c1-5-7-22(8-6-2)19(23)17-11-16(25-21-17)12-24-15-9-13(3)18(20)14(4)10-15/h1,6,9-11H,2,7-8,12H2,3-4H3
• InChIKey: IYCCLMBVEYHRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-allyl-5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-2-propyn-1-yl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.098657
• LogD (pH = 7.4): 4.098657
• Log P: 4.098657
• 摩尔折射率: 98.5832 cm^3
• 极化性: 36.394386 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.16
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8