N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 611086
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(sc(nn1)COC)NC(=O)CN1C(c2c(C)cccc2)CCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCC1c1ccccc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-6-3-4-7-13(12)14-8-5-9-21(14)10-15(22)18-17-20-19-16(24-17)11-23-2/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,20,22)
• InChIKey: MAVFIEACOVAPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide
• 别名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.189032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98637855
• LogD (pH = 7.4): 2.133741
• Log P: 2.214153
• 摩尔折射率: 96.9136 cm^3
• 极化性: 36.054054 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6