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

• ChemBase编号: 748383
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c(nc(n1)C1CCOCC1)CC1C(=O)NC(=O)N1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CC1NC(=O)NC1=O)C1CCOCC1
• InChI: InChI=1S/C18H21N5O4/c1-26-14-5-3-2-4-13(14)23-15(10-12-17(24)21-18(25)19-12)20-16(22-23)11-6-8-27-9-7-11/h2-5,11-12H,6-10H2,1H3,(H2,19,21,24,25)
• InChIKey: DCSPGTYWFAVISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{[2-(2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 5-{[1-(2-methoxyphenyl)-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: 9.628937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94076204
• LogD (pH = 7.4): 0.9382798
• Log P: 0.940814
• 摩尔折射率: 96.8045 cm^3
• 极化性: 37.255787 Å^3
• 极化表面积: 107.37 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: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 5