1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 349575
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCCOc1cccnc1
• InChI: InChI=1S/C20H21N5O4/c26-20(22-9-4-10-27-15-5-3-8-21-11-15)17-13-25(24-23-17)12-16-14-28-18-6-1-2-7-19(18)29-16/h1-3,5-8,11,13,16H,4,9-10,12,14H2,(H,22,26)
• InChIKey: HIPISKGSJIKMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726544
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2714958
• LogD (pH = 7.4): 1.3403635
• Log P: 1.3413541
• 摩尔折射率: 114.8988 cm^3
• 极化性: 39.72845 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.74
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 8