ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 559659
• 分子式: C19H23N5O5
• 平均质量: 401.41642
• 单一同位素质量: 401.16991886
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N5O5/c1-2-27-19(26)23-9-7-22(8-10-23)18(25)15-12-24(21-20-15)11-14-13-28-16-5-3-4-6-17(16)29-14/h3-6,12,14H,2,7-11,13H2,1H3
• InChIKey: UJVRBWPHHKVXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1288061
• LogD (pH = 7.4): 1.1288062
• Log P: 1.1288062
• 摩尔折射率: 113.2283 cm^3
• 极化性: 38.97055 Å^3
• 极化表面积: 99.02 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: 8
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.98
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 3