1-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 406518
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)CN1C(=O)NC(=O)C1(C)C
• Canonical SMILES: O=C1NC(=O)C(N1Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1)(C)C
• InChI: InChI=1S/C19H21N5O4/c1-19(2)17(25)21-18(26)23(19)10-15-20-16(11-3-4-11)22-24(15)12-5-6-13-14(9-12)28-8-7-27-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,21,25,26)
• InChIKey: PJCZSDZMUMSWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.147024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6456615
• LogD (pH = 7.4): 1.6449115
• Log P: 1.6456819
• 摩尔折射率: 99.6064 cm^3
• 极化性: 38.350456 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.74
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4