2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylazepan-1-yl)ethan-1-one

• ChemBase编号: 468664
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4OS2/c17-15-18-19-16(23-15)22-11-14(21)20-9-4-7-13(8-10-20)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H2,17,18)
• InChIKey: BTQRNGAEFUBSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylazepan-1-yl)ethanone
• 别名: 5-{[2-oxo-2-(4-phenylazepan-1-yl)ethyl]thio}-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4388983
• LogD (pH = 7.4): 2.4388998
• Log P: 2.4389
• 摩尔折射率: 97.0295 cm^3
• 极化性: 36.27749 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.81
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4