N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 491083
• 分子式: C15H17N3O2S2
• 平均质量: 335.44438
• 单一同位素质量: 335.0762188
• SMILES: s1c(nnc1C)SCC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C15H17N3O2S2/c1-10-16-17-15(22-10)21-9-14(19)18(2)8-12-7-11-5-3-4-6-13(11)20-12/h3-6,12H,7-9H2,1-2H3
• InChIKey: IAWIEPHLTNUDJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.766775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7345856
• LogD (pH = 7.4): 1.7345879
• Log P: 1.7345879
• 摩尔折射率: 89.4419 cm^3
• 极化性: 33.92036 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5