N-butyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 755727
• 分子式: C15H21N3OS3
• 平均质量: 355.54174
• 单一同位素质量: 355.08467531
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1c(ccs1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)CSc1nnc(s1)C)Cc1sccc1C
• InChI: InChI=1S/C15H21N3OS3/c1-4-5-7-18(9-13-11(2)6-8-20-13)14(19)10-21-15-17-16-12(3)22-15/h6,8H,4-5,7,9-10H2,1-3H3
• InChIKey: SKHATWIMJDVSNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.702753
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4655554
• LogD (pH = 7.4): 3.4655576
• Log P: 3.4655576
• 摩尔折射率: 96.3272 cm^3
• 极化性: 36.225693 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.31
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 8