4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 535924
• 分子式: C17H20N2O6S
• 平均质量: 380.4155
• 单一同位素质量: 380.10420737
• SMILES: S1(=O)(=O)CCN(Cc2nc(oc2C)c2cc3c(c(c2)OC)OCO3)CC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H20N2O6S/c1-11-13(9-19-3-5-26(20,21)6-4-19)18-17(25-11)12-7-14(22-2)16-15(8-12)23-10-24-16/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: YACDVZZSENUJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2880316
• LogD (pH = 7.4): 0.2882536
• Log P: 0.28825644
• 摩尔折射率: 102.8711 cm^3
• 极化性: 37.594067 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.77
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 4