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

• ChemBase编号: 721265
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H15N3O2S/c1-9-4-5-12-11(6-9)7-13(20-12)15(19)18(3)8-14-10(2)16-17-21-14/h4-7H,8H2,1-3H3
• InChIKey: CWJJMRVSKBVIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4408035
• LogD (pH = 7.4): 2.4408045
• Log P: 2.4408045
• 摩尔折射率: 81.9758 cm^3
• 极化性: 31.282236 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3