N-cyclopentyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 760646
• 分子式: C13H19N3OS2
• 平均质量: 297.43946
• 单一同位素质量: 297.09695424
• SMILES: s1c(nnc1C)SCC(=O)N(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(C(=O)CSc1nnc(s1)C)C1CCCC1
• InChI: InChI=1S/C13H19N3OS2/c1-3-8-16(11-6-4-5-7-11)12(17)9-18-13-15-14-10(2)19-13/h3,11H,1,4-9H2,2H3
• InChIKey: IARKWMBAOCQCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-cyclopentyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.683088
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.076832
• LogD (pH = 7.4): 2.0768344
• Log P: 2.0768344
• 摩尔折射率: 81.4858 cm^3
• 极化性: 30.76164 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.81
• LOG S: -2.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6