2-(1H-indol-3-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide

• ChemBase编号: 781693
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: s1c(nnc1C)SCCCNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18N4OS2/c1-11-19-20-16(23-11)22-8-4-7-17-15(21)9-12-10-18-14-6-3-2-5-13(12)14/h2-3,5-6,10,18H,4,7-9H2,1H3,(H,17,21)
• InChIKey: QYDLGYOZMADACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• 别名: 2-(1H-indol-3-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.056919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0949676
• LogD (pH = 7.4): 2.0949702
• Log P: 2.0949702
• 摩尔折射率: 96.1787 cm^3
• 极化性: 37.286953 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7