methyl 2-{5-methyl-2-[(1,2,5-thiadiazol-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate

• ChemBase编号: 631785
• 分子式: C21H19N3O4S
• 平均质量: 409.45826
• 单一同位素质量: 409.1096271
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1nsnc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1nsnc1
• InChI: InChI=1S/C21H19N3O4S/c1-12-7-13-9-14(10-22-20(25)18-11-23-29-24-18)28-19(13)17(8-12)15-5-3-4-6-16(15)21(26)27-2/h3-8,11,14H,9-10H2,1-2H3,(H,22,25)
• InChIKey: RFBWGDBIFHTWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-methyl-2-[(1,2,5-thiadiazol-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• IUPAC传统名: methyl 2-{5-methyl-2-[(1,2,5-thiadiazol-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• 别名: methyl 2-(5-methyl-2-{[(1,2,5-thiadiazol-3-ylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

理论计算性质

JChem

• Acid pKa: 11.518481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7236927
• LogD (pH = 7.4): 3.7236638
• Log P: 3.7236931
• 摩尔折射率: 110.172 cm^3
• 极化性: 42.33193 Å^3
• 极化表面积: 90.41 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: 6
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.63
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5