N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 647236
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C18H24N6O3/c1-12-4-5-14(10-15(12)24-7-6-19-18(24)26)17(25)21-13(2)16-22-20-11-23(16)8-9-27-3/h4-5,10-11,13H,6-9H2,1-3H3,(H,19,26)(H,21,25)
• InChIKey: KDZOTLYVINLRPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15455939
• LogD (pH = 7.4): -0.1544531
• Log P: -0.15445173
• 摩尔折射率: 102.2023 cm^3
• 极化性: 37.471672 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.68
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7