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

• ChemBase编号: 453786
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: s1c(nnc1C)SCC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CSc1nnc(s1)C)O
• InChI: InChI=1S/C15H19N3O4S2/c1-10-17-18-15(24-10)23-9-14(20)16-7-11(19)8-22-13-5-3-4-12(6-13)21-2/h3-6,11,19H,7-9H2,1-2H3,(H,16,20)
• InChIKey: NQTLNXLOXPMFKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.908865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.62324774
• LogD (pH = 7.4): 0.6232499
• Log P: 0.62325007
• 摩尔折射率: 93.9911 cm^3
• 极化性: 36.01418 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.43
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 9