3-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 447100
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n(nc(n1)C1CCOCC1)C1Cc2c(C1)cccc2)CN1C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1C1Cc2c(C1)cccc2)C1CCOCC1
• InChI: InChI=1S/C20H23N5O3/c26-18-11-21-20(27)24(18)12-17-22-19(13-5-7-28-8-6-13)23-25(17)16-9-14-3-1-2-4-15(14)10-16/h1-4,13,16H,5-12H2,(H,21,27)
• InChIKey: UPVLVFUTNNLCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[2-(2,3-dihydro-1H-inden-2-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.968889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4481318
• LogD (pH = 7.4): 1.4481434
• Log P: 1.4481553
• 摩尔折射率: 113.6824 cm^3
• 极化性: 38.610348 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.63
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4