2,3,5,6-tetramethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide

• ChemBase编号: 709419
• 分子式: C17H23N3OS2
• 平均质量: 349.51402
• 单一同位素质量: 349.12825437
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H23N3OS2/c1-10-9-11(2)13(4)15(12(10)3)16(21)18-7-6-8-22-17-20-19-14(5)23-17/h9H,6-8H2,1-5H3,(H,18,21)
• InChIKey: YGBGVTPZKMFSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• 别名: 2,3,5,6-tetramethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.775049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0697255
• LogD (pH = 7.4): 4.0697284
• Log P: 4.0697284
• 摩尔折射率: 101.2056 cm^3
• 极化性: 37.098763 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6