N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 528225
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H24N6O3/c25-18(20-11-14-13-26-16-3-1-2-4-17(16)27-14)15-12-24(22-21-15)10-9-23-7-5-19-6-8-23/h1-4,12,14,19H,5-11,13H2,(H,20,25)
• InChIKey: ATZOUXNESVCGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.696731
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8089328
• LogD (pH = 7.4): -1.4864212
• Log P: 0.33773336
• 摩尔折射率: 110.4126 cm^3
• 极化性: 38.187233 Å^3
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.01
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6