N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 694434
• 分子式: C21H20ClN3O4S
• 平均质量: 445.9192
• 单一同位素质量: 445.08630482
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1snnc1C)OC
• InChI: InChI=1S/C21H20ClN3O4S/c1-11-20(30-25-24-11)21(26)23-10-15-7-13-6-12(8-17(22)19(13)29-15)16-9-14(27-2)4-5-18(16)28-3/h4-6,8-9,15H,7,10H2,1-3H3,(H,23,26)
• InChIKey: SWMOMDCYRAIPJE-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}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.482001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.579738
• LogD (pH = 7.4): 3.5794237
• Log P: 3.5797422
• 摩尔折射率: 115.1061 cm^3
• 极化性: 44.84288 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: 3.66
• LOG S: -6.48
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4