N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 579428
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCc1sc(nn1)N
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C18H23N5OS/c1-10-7-11(2)17-14(8-10)13(12(3)21-17)9-15(24)20-6-4-5-16-22-23-18(19)25-16/h7-8,21H,4-6,9H2,1-3H3,(H2,19,23)(H,20,24)
• InChIKey: DHXRSTOCAFABLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.155289
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3065734
• LogD (pH = 7.4): 2.3065772
• Log P: 2.3065772
• 摩尔折射率: 103.302 cm^3
• 极化性: 38.869247 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6