3-({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 421158
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CC=C)c1c(OCC)cccc1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C20H26N2O4S/c1-4-11-22(16-10-12-27(23,24)14-16)13-18-15(3)26-20(21-18)17-8-6-7-9-19(17)25-5-2/h4,6-9,16H,1,5,10-14H2,2-3H3
• InChIKey: KFOWUQZWHLOQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6858505
• LogD (pH = 7.4): 1.8698754
• Log P: 1.8728075
• 摩尔折射率: 115.9647 cm^3
• 极化性: 42.173164 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.18
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6