N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 655176
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c2OCCc2ccc1
• Canonical SMILES: CN(C(=O)c1cccc2c1OCC2)Cc1snnc1C
• InChI: InChI=1S/C14H15N3O2S/c1-9-12(20-16-15-9)8-17(2)14(18)11-5-3-4-10-6-7-19-13(10)11/h3-5H,6-8H2,1-2H3
• InChIKey: YSXFXUKERKLSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7304748
• LogD (pH = 7.4): 1.7304758
• Log P: 1.7304758
• 摩尔折射率: 77.9888 cm^3
• 极化性: 28.731684 Å^3
• 极化表面积: 55.32 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: 1.52
• LOG S: -2.61
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3