5-(2-chlorophenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]furan-2-carboxamide

• ChemBase编号: 771271
• 分子式: C16H14ClN3O2S
• 平均质量: 347.81926
• 单一同位素质量: 347.04952538
• SMILES: c1(c(nns1)C)CN(C(=O)c1oc(c2c(Cl)cccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccccc1Cl)Cc1snnc1C
• InChI: InChI=1S/C16H14ClN3O2S/c1-10-15(23-19-18-10)9-20(2)16(21)14-8-7-13(22-14)11-5-3-4-6-12(11)17/h3-8H,9H2,1-2H3
• InChIKey: BTVQNALAKIMCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0797756
• LogD (pH = 7.4): 3.0797763
• Log P: 3.0797763
• 摩尔折射率: 90.4254 cm^3
• 极化性: 34.858437 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4