N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2,3-dimethylphenoxy)acetamide

• ChemBase编号: 527098
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: s1c(nnc1CCNC(=O)COc1c(c(ccc1)C)C)N
• Canonical SMILES: O=C(COc1cccc(c1C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H18N4O2S/c1-9-4-3-5-11(10(9)2)20-8-12(19)16-7-6-13-17-18-14(15)21-13/h3-5H,6-8H2,1-2H3,(H2,15,18)(H,16,19)
• InChIKey: SVTXCMPKNAPYTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4021527
• LogD (pH = 7.4): 1.4021564
• Log P: 1.4021565
• 摩尔折射率: 83.551 cm^3
• 极化性: 30.801352 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.03
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6