2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

• ChemBase编号: 315095
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c(nns1)C)CN(C(=O)CN1C(=O)CC(C1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c1-13-16(25-20-19-13)11-21(2)18(24)12-22-10-15(9-17(22)23)8-14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3
• InChIKey: FETMZCCYQCHNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.456034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2828245
• LogD (pH = 7.4): 1.2828254
• Log P: 1.2828254
• 摩尔折射率: 97.3086 cm^3
• 极化性: 36.903168 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6