N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}acetamide

• ChemBase编号: 673565
• 分子式: C11H16N6O3S
• 平均质量: 312.34814
• 单一同位素质量: 312.1004594
• SMILES: n1c(onc1C)C(NCC(=O)Nc1sc(nn1)COC)C
• Canonical SMILES: COCc1nnc(s1)NC(=O)CNC(c1onc(n1)C)C
• InChI: InChI=1S/C11H16N6O3S/c1-6(10-13-7(2)17-20-10)12-4-8(18)14-11-16-15-9(21-11)5-19-3/h6,12H,4-5H2,1-3H3,(H,14,16,18)
• InChIKey: CYPWZHKSKGEVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}acetamide
• 别名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 10.190581
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6184557
• LogD (pH = 7.4): -0.2772488
• Log P: -0.26987126
• 摩尔折射率: 78.4279 cm^3
• 极化性: 28.42074 Å^3
• 极化表面积: 115.06 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: 8
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.75
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 7