3-methanesulfonamido-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide

• ChemBase编号: 333212
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)CCNS(=O)(=O)C
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1ccc(cc1)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S2/c1-11-3-5-12(6-4-11)23-10-8-14-18-19-15(24-14)17-13(20)7-9-16-25(2,21)22/h3-6,16H,7-10H2,1-2H3,(H,17,19,20)
• InChIKey: YQBAWVIDHDNJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide
• IUPAC传统名: 3-methanesulfonamido-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide
• 别名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-3-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 10.356801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6874165
• LogD (pH = 7.4): 0.68697166
• Log P: 0.687423
• 摩尔折射率: 96.9728 cm^3
• 极化性: 36.90927 Å^3
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.31
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 8