N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 707979
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2c(nns2)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-4-5-12(8-13(10)21-7-6-17-16(21)23)15(22)20(3)9-14-11(2)18-19-24-14/h4-5,8H,6-7,9H2,1-3H3,(H,17,23)
• InChIKey: RXYLHUJDFJSMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.182061
• LogD (pH = 7.4): 1.1820619
• Log P: 1.182062
• 摩尔折射率: 92.8405 cm^3
• 极化性: 34.09578 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.09
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4