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

• ChemBase编号: 508293
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2ncsc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1cscn1
• InChI: InChI=1S/C16H18N4O2S/c1-11-2-3-12(8-14(11)20-7-6-18-16(20)22)15(21)17-5-4-13-9-23-10-19-13/h2-3,8-10H,4-7H2,1H3,(H,17,21)(H,18,22)
• InChIKey: BYDSAPLQCYOCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.082827
• LogD (pH = 7.4): 1.0831125
• Log P: 1.0831162
• 摩尔折射率: 88.6558 cm^3
• 极化性: 33.154964 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -4.93
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5