2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]acetamide

• ChemBase编号: 316217
• 分子式: C11H19N5O2S2
• 平均质量: 317.43086
• 单一同位素质量: 317.09801687
• SMILES: s1c(nnc1N)SCC(=O)NCC1CN(CCOC1)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C11H19N5O2S2/c1-16-2-3-18-6-8(5-16)4-13-9(17)7-19-11-15-14-10(12)20-11/h8H,2-7H2,1H3,(H2,12,14)(H,13,17)
• InChIKey: MPUKJTVIZXZYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.278094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.259673
• LogD (pH = 7.4): -1.4857543
• Log P: -0.6466041
• 摩尔折射率: 82.3972 cm^3
• 极化性: 30.83879 Å^3
• 极化表面积: 93.37 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.94
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5