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

• ChemBase编号: 773203
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1c(OC)cccc1)C1CCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CSc1nnc(s1)C)C1CCCC1
• InChI: InChI=1S/C18H23N3O2S2/c1-13-19-20-18(25-13)24-12-17(22)21(15-8-4-5-9-15)11-14-7-3-6-10-16(14)23-2/h3,6-7,10,15H,4-5,8-9,11-12H2,1-2H3
• InChIKey: UDENCAIKTGEPEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.675888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.912384
• LogD (pH = 7.4): 2.9123864
• Log P: 2.9123864
• 摩尔折射率: 103.3989 cm^3
• 极化性: 39.423794 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7