2-(2-methoxyphenoxy)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide

• ChemBase编号: 500787
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: s1c(nnc1C)SCCCNC(=O)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H19N3O3S2/c1-11-17-18-15(23-11)22-9-5-8-16-14(19)10-21-13-7-4-3-6-12(13)20-2/h3-4,6-7H,5,8-10H2,1-2H3,(H,16,19)
• InChIKey: VNPOZGVISZQMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.294869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5210981
• LogD (pH = 7.4): 1.5211005
• Log P: 1.5211006
• 摩尔折射率: 92.7956 cm^3
• 极化性: 35.3491 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 9