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

• ChemBase编号: 560353
• 分子式: C18H21ClN2O3S
• 平均质量: 380.88894
• 单一同位素质量: 380.09614122
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(Cl)ccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O3S/c1-3-8-21(16-7-9-25(22,23)12-16)11-17-13(2)24-18(20-17)14-5-4-6-15(19)10-14/h3-6,10,16H,1,7-9,11-12H2,2H3
• InChIKey: UJVBREZSENMRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0864246
• LogD (pH = 7.4): 2.2746997
• Log P: 2.2777154
• 摩尔折射率: 109.5577 cm^3
• 极化性: 39.686714 Å^3
• 极化表面积: 63.41 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: 2.34
• LOG S: -2.73
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6