3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 836574
• 分子式: C22H20N4O4S
• 平均质量: 436.4836
• 单一同位素质量: 436.12052614
• SMILES: c1(cc(no1)C(Cc1cc2c(OCO2)cc1)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N4O4S/c1-13(7-14-4-6-19-20(9-14)29-12-28-19)17-10-21(30-23-17)22(27)26(2)11-15-3-5-16-18(8-15)25-31-24-16/h3-6,8-10,13H,7,11-12H2,1-2H3
• InChIKey: APPMDORNTFCALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1,2-oxazole-5-carboxamide
• 别名: 3-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.000385
• LogD (pH = 7.4): 4.0003853
• Log P: 4.0003853
• 摩尔折射率: 115.6001 cm^3
• 极化性: 44.354015 Å^3
• 极化表面积: 90.58 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: 3.54
• LOG S: -3.86
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6