4-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 704457
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCSCc2c(nc[nH]2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H23N5O2S/c1-12-3-4-14(9-16(12)23-7-5-20-18(23)25)17(24)19-6-8-26-10-15-13(2)21-11-22-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: FVXQHPWVOVXKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.070087
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.20735186
• LogD (pH = 7.4): 0.5220328
• Log P: 0.5714237
• 摩尔折射率: 104.0231 cm^3
• 极化性: 38.837196 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7