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

• ChemBase编号: 639436
• 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)NCCc2nnc(s2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-3-4-12(9-13(10)21-8-7-18-16(21)23)15(22)17-6-5-14-20-19-11(2)24-14/h3-4,9H,5-8H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: JRUSNJDIXJXOPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31412554
• LogD (pH = 7.4): 0.31412867
• Log P: 0.3141287
• 摩尔折射率: 93.0685 cm^3
• 极化性: 34.084965 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.87
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5