3,5-dimethyl-4-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 819123
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c2c(cs1)OCCO2
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1scc2c1OCCO2
• InChI: InChI=1S/C16H18N2O4S/c1-9-13(10(2)22-17-9)11-4-3-5-18(11)16(19)15-14-12(8-23-15)20-6-7-21-14/h8,11H,3-7H2,1-2H3
• InChIKey: KPEIMKJHZHOKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 4-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)pyrrolidin-2-yl]-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5827262
• LogD (pH = 7.4): 1.5827662
• Log P: 1.5827667
• 摩尔折射率: 85.7841 cm^3
• 极化性: 31.996193 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.53
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2