5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 533881
• 分子式: C20H23ClN2O5S
• 平均质量: 438.92502
• 单一同位素质量: 438.10162053
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC=C)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H23ClN2O5S/c1-4-6-23(15-5-7-29(25,26)12-15)20(24)18-10-17(28-22-18)11-27-16-8-13(2)19(21)14(3)9-16/h4,8-10,15H,1,5-7,11-12H2,2-3H3
• InChIKey: VHYOVKXOHWAXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-allyl-5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.650658
• LogD (pH = 7.4): 2.650658
• Log P: 2.650658
• 摩尔折射率: 111.554 cm^3
• 极化性: 42.858974 Å^3
• 极化表面积: 89.71 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: 0
• Log P: 2.48
• LOG S: -4.21
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7