3-({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 778788
• 分子式: C19H21ClN2O5S
• 平均质量: 424.89844
• 单一同位素质量: 424.08597046
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CC=C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H21ClN2O5S/c1-3-5-22(13-4-6-28(23,24)10-13)9-16-12(2)27-19(21-16)14-7-17-18(8-15(14)20)26-11-25-17/h3,7-8,13H,1,4-6,9-11H2,2H3
• InChIKey: RJHKYWAFZBLHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-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-(6-chloro-2H-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7130395
• LogD (pH = 7.4): 1.8979986
• Log P: 1.900949
• 摩尔折射率: 115.3246 cm^3
• 极化性: 42.226784 Å^3
• 极化表面积: 81.87 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: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.43
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6