N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 567155
• 分子式: C20H18ClN3O4S
• 平均质量: 431.89262
• 单一同位素质量: 431.07065475
• SMILES: c1(nsnc1)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1nsnc1)OC
• InChI: InChI=1S/C20H18ClN3O4S/c1-26-13-3-4-18(27-2)15(8-13)11-5-12-6-14(28-19(12)16(21)7-11)9-22-20(25)17-10-23-29-24-17/h3-5,7-8,10,14H,6,9H2,1-2H3,(H,22,25)
• InChIKey: WFGSFAHQNZOWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.518481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4954965
• LogD (pH = 7.4): 3.4954674
• Log P: 3.4954967
• 摩尔折射率: 110.8367 cm^3
• 极化性: 43.098225 Å^3
• 极化表面积: 82.57 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: 4.57
• LOG S: -6.0
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4