N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 428844
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: s1c(nnc1CCNC(=O)c1cc(c(cc1)OCC=C)OCC)N
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H20N4O3S/c1-3-9-23-12-6-5-11(10-13(12)22-4-2)15(21)18-8-7-14-19-20-16(17)24-14/h3,5-6,10H,1,4,7-9H2,2H3,(H2,17,20)(H,18,21)
• InChIKey: RCSAPIQTEHXIEM-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]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-ethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.061654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4852959
• LogD (pH = 7.4): 1.4852997
• Log P: 1.4852998
• 摩尔折射率: 95.0147 cm^3
• 极化性: 34.86701 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.93
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 9